La7Ti27Al5(CuO4)24

高熵材料 HEA

空间群: P1 (#1)

Materials Project API

基础信息

化学式

La7Ti27Al5(CuO4)24

MP-ID

mp-697332

元素数

位点数

159

密度

5.4520

g/cm³

体积

1,663.19

Å³

晶胞参数 a

6.4607

晶胞参数 b

6.4744

晶胞参数 c

51.6968

α 角

109.50

β 角

109.52

γ 角

109.47

空间群

点群

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
2.09	42.1729	86.4	(0,0,1)
4.19	21.0864	7.3	(0,0,2)
6.29	14.0576	3.3	(0,0,3)
8.39	10.5432	1.8	(0,0,4)
10.49	8.4346	2.2	(0,0,5)
12.59	7.0288	1.6	(0,0,6)
14.54	6.0913	1.6	(1,0,-4)
14.66	6.0415	1.2	(0,1,-3)
14.69	6.0298	1.1	(1,0,-5)
14.70	6.0276	1.5	(1,0,-3)
14.70	6.0247	1.6	(0,0,7)
15.11	5.8639	1.1	(0,1,-2)
15.13	5.8540	1.3	(1,0,-6)
15.15	5.8500	1.6	(1,0,-2)
15.83	5.5996	1.4	(0,1,-1)
15.83	5.5987	1.5	(0,1,-7)
15.85	5.5917	1.1	(1,0,-7)
16.78	5.2833	4.7	(0,1,0)
16.78	5.2822	3.6	(0,1,-8)
16.79	5.2806	8.7	(1,-1,0)
16.80	5.2772	8.8	(1,0,-8)
16.82	5.2716	4.7	(0,0,8)
16.82	5.2714	10.4	(1,0,0)
17.94	4.9445	1.2	(0,1,-9)

获取直接链接

能量属性

形成能/原子

-2.72097

eV/atom

能量/原子

-8.00300

eV/atom

凸包距离

0.0731

eV/atom

未修正能量

-7.5882

eV/atom

体积/原子

10.46

Å³

c/a 比

8.0018

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

16.1580

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.009720

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.604

元素家族

Metalloid-Nonmetal

溶质分数

0.396

间隙分数

0.000

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.1374

高熵判据（>1.0 视为高熵）

混合熵 ΔS

9.4565

J/mol·K

Ω 参数

0.0728

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

46.253%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.8973

越小混合越稳定

VEC

4.981

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-84.431

kJ/mol 且负值为放热混合

熵归一化

0.7067

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabnrom

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-697332

参考引用

The crystal structure and related material properties of La7Ti27Al5(CuO4)24 were obtained from the Materials Project database (MP-ID: mp-697332, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_La7Ti27Al5(CuO4)24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46064568
_cell_length_b   6.47440089
_cell_length_c   51.69676743
_cell_angle_alpha   109.49788339
_cell_angle_beta   109.51766429
_cell_angle_gamma   109.46822082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7Ti27Al5(CuO4)24
_chemical_formula_sum   'La7 Ti27 Al5 Cu24 O96'
_cell_volume   1663.18523724
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.00052456  0.00119919  0.87586323  1.0
  La  La1  1  0.00673450  0.00575860  0.75086628  1.0
  La  La2  1  0.00343171  0.00400623  0.62578092  1.0
  La  La3  1  0.00139418  0.00160734  0.50033507  1.0
  La  La4  1  0.99974176  0.99975536  0.37494056  1.0
  La  La5  1  0.99767004  0.99795291  0.24948589  1.0
  La  La6  1  0.99123838  0.99051359  0.12282121  1.0
  Ti  Ti7  1  0.00314839  0.00625089  0.94054321  1.0
  Ti  Ti8  1  0.99835761  0.50269315  0.87494352  1.0
  Ti  Ti9  1  0.52255395  0.51633871  0.93985608  1.0
  Ti  Ti10  1  0.00131746  0.49982377  0.75123286  1.0
  Ti  Ti11  1  0.00062249  0.00050348  0.81281747  1.0
  Ti  Ti12  1  0.00176450  0.50258247  0.62570366  1.0
  Ti  Ti13  1  0.00198099  0.00242825  0.68806129  1.0
  Ti  Ti14  1  0.50565245  0.50371103  0.68848887  1.0
  Ti  Ti15  1  0.00684170  0.99827792  0.56354765  1.0
  Ti  Ti16  1  0.00001149  0.50090120  0.50026355  1.0
  Ti  Ti17  1  0.50230677  0.50575999  0.56399994  1.0
  Ti  Ti18  1  -0.00011548  0.49969933  0.37493470  1.0
  Ti  Ti19  1  0.00058577  0.99961406  0.43759402  1.0
  Ti  Ti20  1  0.50338940  0.00511031  0.50070789  1.0
  Ti  Ti21  1  0.99872270  0.99976206  0.31222413  1.0
  Ti  Ti22  1  0.50076260  0.50040175  0.43761386  1.0
  Ti  Ti23  1  0.00001918  0.49825378  0.24955208  1.0
  Ti  Ti24  1  0.49836805  0.49880197  0.31220357  1.0
  Ti  Ti25  1  0.49974327  0.99954614  0.37493409  1.0
  Ti  Ti26  1  0.99842076  0.49555912  0.12343626  1.0
  Ti  Ti27  1  0.99186929  0.99969043  0.18597442  1.0
  Ti  Ti28  1  0.49616300  0.99366338  0.24915155  1.0
  Ti  Ti29  1  0.49474486  0.49220825  0.18555687  1.0
  Ti  Ti30  1  0.99620407  0.99295363  0.05926504  1.0
  Ti  Ti31  1  0.47354441  0.48191662  0.05961539  1.0
  Ti  Ti32  1  0.49956021  0.99892243  0.99996653  1.0
  Ti  Ti33  1  0.00006174  0.50023402  0.99986314  1.0
  Al  Al34  1  0.50202361  0.50027522  0.81262043  1.0
  Al  Al35  1  0.50000496  0.99684156  0.87491804  1.0
  Al  Al36  1  0.50303227  0.00782959  0.75067342  1.0
  Al  Al37  1  0.50312012  0.00423044  0.62561948  1.0
  Al  Al38  1  0.49471845  0.99328001  0.12403184  1.0
  Cu  Cu39  1  0.49841918  0.00167292  0.93721428  1.0
  Cu  Cu40  1  0.50044064  0.00013333  0.81251829  1.0
  Cu  Cu41  1  0.50109617  0.50016533  0.87473739  1.0
  Cu  Cu42  1  0.99809094  0.49566631  0.93700249  1.0
  Cu  Cu43  1  0.50039768  0.00022590  0.68751388  1.0
  Cu  Cu44  1  0.49982440  0.50014431  0.75051565  1.0
  Cu  Cu45  1  0.99975531  0.50039922  0.81261268  1.0
  Cu  Cu46  1  0.49993082  0.49935948  0.62519826  1.0
  Cu  Cu47  1  -0.00024849  0.49993247  0.68758285  1.0
  Cu  Cu48  1  0.50171409  0.00115325  0.56309246  1.0
  Cu  Cu49  1  0.49993739  0.99990552  0.43749125  1.0
  Cu  Cu50  1  0.49983306  0.50032271  0.50009789  1.0
  Cu  Cu51  1  0.00287263  0.50245799  0.56288026  1.0
  Cu  Cu52  1  0.49977366  0.99987792  0.31244683  1.0
  Cu  Cu53  1  0.49984743  0.49988489  0.37496795  1.0
  Cu  Cu54  1  0.00030923  0.50001637  0.43752679  1.0
  Cu  Cu55  1  0.49792356  0.99875392  0.18687198  1.0
  Cu  Cu56  1  0.49990735  0.49954044  0.24985012  1.0
  Cu  Cu57  1  0.99958283  0.49970122  0.31242631  1.0
  Cu  Cu58  1  0.49947228  0.50034182  0.12466529  1.0
  Cu  Cu59  1  0.50151105  0.99843424  0.06284521  1.0
  Cu  Cu60  1  0.99733615  0.49729260  0.18707951  1.0
  Cu  Cu61  1  0.49996004  0.49993775  0.99998375  1.0
  Cu  Cu62  1  0.00212586  0.50417810  0.06287313  1.0
  O  O63  1  0.17841383  0.86804603  0.96090564  1.0
  O  O64  1  0.13218720  0.31210687  0.97754615  1.0
  O  O65  1  0.17430022  0.48014647  0.91268707  1.0
  O  O66  1  0.17919334  0.87613814  0.83731351  1.0
  O  O67  1  0.30520557  0.82391727  0.89060298  1.0
  O  O68  1  0.50802532  0.68722342  0.97736219  1.0
  O  O69  1  0.30477426  0.17519348  0.93511391  1.0
  O  O70  1  0.12710927  0.30333836  0.85283441  1.0
  O  O71  1  0.68655865  0.82144309  0.93867308  1.0
  O  O72  1  0.18242496  0.48013475  0.78796334  1.0
  O  O73  1  0.48123750  0.30030621  0.89666438  1.0
  O  O74  1  0.30806872  0.82612286  0.76603792  1.0
  O  O75  1  0.18184162  0.87870468  0.71264478  1.0
  O  O76  1  0.68821858  0.18036237  0.98344201  1.0
  O  O77  1  0.51800949  0.69628202  0.85249431  1.0
  O  O78  1  0.82145094  0.50921835  0.96128087  1.0
  O  O79  1  0.12320303  0.30102244  0.72750818  1.0
  O  O80  1  0.30863731  0.17958510  0.81027833  1.0
  O  O81  1  0.87129966  0.69455692  0.89689082  1.0
  O  O82  1  0.69062981  0.82027909  0.81461584  1.0
  O  O83  1  0.17671853  0.47901448  0.66245202  1.0
  O  O84  1  0.18319175  0.87967003  0.58770403  1.0
  O  O85  1  0.48012229  0.30136366  0.77258808  1.0
  O  O86  1  0.30178434  0.82130387  0.63985655  1.0
  O  O87  1  0.69048929  0.17153410  0.85855385  1.0
  O  O88  1  0.81797520  0.12373257  0.91236147  1.0
  O  O89  1  0.51840875  0.70072631  0.72772105  1.0
  O  O90  1  0.81809459  0.51982438  0.83686277  1.0
  O  O91  1  0.30098884  0.17816639  0.68487673  1.0
  O  O92  1  0.12262877  0.29973836  0.60244377  1.0
  O  O93  1  0.17656713  0.47830545  0.53736480  1.0
  O  O94  1  0.69781902  0.82119434  0.68986493  1.0
  O  O95  1  0.87709578  0.69806775  0.77215609  1.0
  O  O96  1  0.47908580  0.29730221  0.64702903  1.0
  O  O97  1  0.30070519  0.82147110  0.51533206  1.0
  O  O98  1  0.17760677  0.87869266  0.46230692  1.0
  O  O99  1  0.82013977  0.12228203  0.78748237  1.0
  O  O100  1  0.69797348  0.17790278  0.73487867  1.0
  O  O101  1  0.51823835  0.70197480  0.60270443  1.0
  O  O102  1  0.12111806  0.30012642  0.47756473  1.0
  O  O103  1  0.30055713  0.17869722  0.55974472  1.0
  O  O104  1  0.82305975  0.52085842  0.71234897  1.0
  O  O105  1  0.87613935  0.69792290  0.64702802  1.0
  O  O106  1  0.17918316  0.47847116  0.41246270  1.0
  O  O107  1  0.69824804  0.82071782  0.56476353  1.0
  O  O108  1  0.47740622  0.29870020  0.52205859  1.0
  O  O109  1  0.29980729  0.82120249  0.39011200  1.0
  O  O110  1  0.17885307  0.87830749  0.33753084  1.0
  O  O111  1  0.69774861  0.17722585  0.60994973  1.0
  O  O112  1  0.52046074  0.69926118  0.47756455  1.0
  O  O113  1  0.81794120  0.12036638  0.66218247  1.0
  O  O114  1  0.12051637  0.30028889  0.35271874  1.0
  O  O115  1  0.29972536  0.17946615  0.43486455  1.0
  O  O116  1  0.81998485  0.52009680  0.58697038  1.0
  O  O117  1  0.17935010  0.47929947  0.28777526  1.0
  O  O118  1  0.69982984  0.82035146  0.44004241  1.0
  O  O119  1  0.87781391  0.69869008  0.52205362  1.0
  O  O120  1  0.17720202  0.87473425  0.21237531  1.0
  O  O121  1  0.30019739  0.82192035  0.26531253  1.0
  O  O122  1  0.47867068  0.29905138  0.39732916  1.0
  O  O123  1  0.70000326  0.17848222  0.48475224  1.0
  O  O124  1  0.52144110  0.70134861  0.35273287  1.0
  O  O125  1  0.82224314  0.12334008  0.53755626  1.0
  O  O126  1  0.30031178  0.17974046  0.30998567  1.0
  O  O127  1  0.12323572  0.30223636  0.22811583  1.0
  O  O128  1  0.82011900  0.52089375  0.46235870  1.0
  O  O129  1  0.87957684  0.70008630  0.39733881  1.0
  O  O130  1  0.17942076  0.48021665  0.16339234  1.0
  O  O131  1  0.70047620  0.82077689  0.31518685  1.0
  O  O132  1  0.18206287  0.87768718  0.08769196  1.0
  O  O133  1  0.30348635  0.82433533  0.14035098  1.0
  O  O134  1  0.47973206  0.30167293  0.27244662  1.0
  O  O135  1  0.82134510  0.12051674  0.41247350  1.0
  O  O136  1  0.70035254  0.17907264  0.35994163  1.0
  O  O137  1  0.52313759  0.70158645  0.22811887  1.0
  O  O138  1  0.12482660  0.30350341  0.10315792  1.0
  O  O139  1  0.30282075  0.17904490  0.18534638  1.0
  O  O140  1  0.82199826  0.52139997  0.33754212  1.0
  O  O141  1  0.69934354  0.82208931  0.19032397  1.0
  O  O142  1  0.17874702  0.49112081  0.03865275  1.0
  O  O143  1  0.87803383  0.69982996  0.27245341  1.0
  O  O144  1  0.31012446  0.81818459  0.01617028  1.0
  O  O145  1  0.48245312  0.29875953  0.14733889  1.0
  O  O146  1  0.82321835  0.12293967  0.28782290  1.0
  O  O147  1  0.69912786  0.17850708  0.23464729  1.0
  O  O148  1  0.52083294  0.70255025  0.10314507  1.0
  O  O149  1  0.82487928  0.52166576  0.21254945  1.0
  O  O150  1  0.31210882  0.18060649  0.06141657  1.0
  O  O151  1  0.69741865  0.82333427  0.06501822  1.0
  O  O152  1  0.87683927  0.70078174  0.14768928  1.0
  O  O153  1  0.49240734  0.31277494  0.02270328  1.0
  O  O154  1  0.69659097  0.17812558  0.11000510  1.0
  O  O155  1  0.81826295  0.12332672  0.16254838  1.0
  O  O156  1  0.82376990  0.51953826  0.08733060  1.0
  O  O157  1  0.86828152  0.68784200  0.02248106  1.0
  O  O158  1  0.82068473  0.13157441  0.03905933  1.0

获取直接链接