Li7Mn11O24

高熵材料 HEA 传统材料 TRA

MP-ID: mp-685293 · 空间群: C2/m (#12)

Materials Project API

基础信息

化学式

Li7Mn11O24

MP-ID

mp-685293

元素数

位点数

126

密度

3.9861

g/cm³

体积

1,295.84

Å³

晶胞参数 a

5.8622

晶胞参数 b

5.8622

晶胞参数 c

53.3464

α 角

59.60

β 角

59.60

γ 角

60.79

空间群

C2/m

点群

2/m

晶体系统

Monoclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

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
2.04	43.2024	52.1	(0,0,1)
10.24	8.6405	1.9	(0,0,5)
12.29	7.2004	5.4	(0,0,6)
14.35	6.1718	1.2	(0,0,7)
17.54	5.0553	2.2	(1,1,6)
17.77	4.9911	1.0	(1,0,5)
17.86	4.9661	1.4	(1,0,1)
18.34	4.8382	3.3	(1,0,6)
18.47	4.8041	100.0	(1,0,0)
18.47	4.8033	76.2	(1,1,9)
18.48	4.8003	62.3	(0,0,9)
19.28	4.6039	1.3	(1,0,-1)
21.25	4.1811	2.7	(1,1,12)
24.73	3.6002	1.3	(0,0,12)
25.30	3.5204	1.3	(1,0,12)
25.59	3.4813	1.5	(1,0,-6)
30.15	2.9637	1.1	(1,1,18)
35.57	2.5236	19.8	(2,0,9)
35.58	2.5232	23.7	(1,-1,9)
35.59	2.5228	15.8	(2,1,18)
35.60	2.5219	15.4	(1,0,18)
36.22	2.4803	8.9	(2,2,9)
36.22	2.4800	14.9	(2,1,0)
36.24	2.4790	11.0	(1,1,-9)

获取直接链接

能量属性

形成能/原子

-2.01397

eV/atom

能量/原子

-7.55910

eV/atom

凸包距离

0.0536

eV/atom

未修正能量

-6.7297

eV/atom

体积/原子

10.28

Å³

c/a 比

9.1001

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

16.9211

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.013060

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 · 0.571

元素家族

Metalloid-Nonmetal

溶质分数

0.429

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

0.9693

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.0588

J/mol·K

Ω 参数

0.8207

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

41.771%

δr < 6.6% 利于单相固溶

电负性差 Δχ

1.0607

越小混合越稳定

VEC

4.286

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-4.957

kJ/mol 且负值为放热混合

熵归一化

0.8823

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabofpu

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-685293

参考引用

The crystal structure and related material properties of Li7Mn11O24 were obtained from the Materials Project database (MP-ID: mp-685293, 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_Li7Mn11O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86218475
_cell_length_b   5.86218507
_cell_length_c   53.34637079
_cell_angle_alpha   59.60109206
_cell_angle_beta   59.60109021
_cell_angle_gamma   60.78786718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Mn11O24
_chemical_formula_sum   'Li21 Mn33 O72'
_cell_volume   1295.83884715
_cell_formula_units_Z   3
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
  Li  Li0  1  0.12948662  0.12948662  0.01174381  1.0
  Li  Li1  1  0.12578820  0.12578820  0.12571323  1.0
  Li  Li2  1  0.12578521  0.12578521  0.23556234  1.0
  Li  Li3  1  0.87434326  0.87434326  0.09606042  1.0
  Li  Li4  1  0.12706028  0.12706028  0.34677358  1.0
  Li  Li5  1  0.12565674  0.12565674  0.45949458  1.0
  Li  Li6  1  0.87293972  0.87293972  0.20878142  1.0
  Li  Li7  1  0.87421479  0.87421479  0.31999266  1.0
  Li  Li8  1  0.11450025  0.11450025  0.57072954  1.0
  Li  Li9  1  0.87421180  0.87421180  0.42984277  1.0
  Li  Li10  1  0.12652184  0.12652184  0.67906746  1.0
  Li  Li11  1  0.49981937  0.49981937  0.61137565  1.0
  Li  Li12  1  0.87051338  0.87051338  0.54381219  1.0
  Li  Li13  1  0.11738458  0.11738458  0.79439850  1.0
  Li  Li14  1  0.88798548  0.88798548  0.65137229  1.0
  Li  Li15  1  0.50000000  0.50000000  0.77777800  1.0
  Li  Li16  1  0.11201452  0.11201452  0.90418371  1.0
  Li  Li17  1  0.88261542  0.88261542  0.76115750  1.0
  Li  Li18  1  0.50018063  0.50018063  0.94417935  1.0
  Li  Li19  1  0.87347816  0.87347816  0.87648854  1.0
  Li  Li20  1  0.88549975  0.88549975  0.98482546  1.0
  Mn  Mn21  1  0.00294733  0.49890185  0.05444845  1.0
  Mn  Mn22  1  0.49890185  0.00294733  0.05444845  1.0
  Mn  Mn23  1  0.50622497  0.50622497  -0.00224445  1.0
  Mn  Mn24  1  0.50156584  0.50156584  0.05443214  1.0
  Mn  Mn25  1  0.00145652  0.50306612  0.16677302  1.0
  Mn  Mn26  1  0.49790248  0.49790248  0.11052957  1.0
  Mn  Mn27  1  0.49991193  0.49991193  0.16678341  1.0
  Mn  Mn28  1  0.00000000  0.50000000  0.27777800  1.0
  Mn  Mn29  1  0.50306612  0.00145652  0.16677302  1.0
  Mn  Mn30  1  0.49778940  0.49778940  0.22228787  1.0
  Mn  Mn31  1  0.50000000  0.50000000  0.27777800  1.0
  Mn  Mn32  1  -0.00145652  0.49693388  0.38878298  1.0
  Mn  Mn33  1  0.50221060  0.50221060  0.33326713  1.0
  Mn  Mn34  1  0.50000000  0.00000000  0.27777800  1.0
  Mn  Mn35  1  0.50008807  0.50008807  0.38877259  1.0
  Mn  Mn36  1  0.99705267  0.50109815  0.50110755  1.0
  Mn  Mn37  1  0.49693388  -0.00145652  0.38878298  1.0
  Mn  Mn38  1  0.50109815  0.99705267  0.50110755  1.0
  Mn  Mn39  1  0.50209752  0.50209752  0.44502543  1.0
  Mn  Mn40  1  0.49843416  0.49843416  0.50112386  1.0
  Mn  Mn41  1  0.99852996  0.49837344  0.61128064  1.0
  Mn  Mn42  1  0.49837344  0.99852996  0.61128064  1.0
  Mn  Mn43  1  0.49377503  0.49377503  0.55780045  1.0
  Mn  Mn44  1  -0.00397108  0.50255503  0.72213857  1.0
  Mn  Mn45  1  0.50261511  0.50261511  0.66580497  1.0
  Mn  Mn46  1  0.50255503  -0.00397108  0.72213857  1.0
  Mn  Mn47  1  0.50114142  0.50114142  0.72224208  1.0
  Mn  Mn48  1  0.00397108  0.49744497  0.83341643  1.0
  Mn  Mn49  1  0.49885858  0.49885858  0.83331292  1.0
  Mn  Mn50  1  0.00147004  0.50162656  0.94427436  1.0
  Mn  Mn51  1  0.49744497  0.00397108  0.83341643  1.0
  Mn  Mn52  1  0.50162656  0.00147004  0.94427436  1.0
  Mn  Mn53  1  0.49738489  0.49738489  0.88975103  1.0
  O  O54  1  0.26715064  0.26715064  0.02819055  1.0
  O  O55  1  0.26453898  0.26453898  0.07890154  1.0
  O  O56  1  0.27024813  0.70783138  0.02884587  1.0
  O  O57  1  0.70783138  0.27024813  0.02884587  1.0
  O  O58  1  0.28491444  0.74700712  0.07891380  1.0
  O  O59  1  0.26656283  0.26656283  0.13915459  1.0
  O  O60  1  0.74700712  0.28491444  0.07891380  1.0
  O  O61  1  0.26793619  0.26793619  0.19102058  1.0
  O  O62  1  0.26028233  0.71306408  0.14241554  1.0
  O  O63  1  0.73678056  0.73678056  0.03094680  1.0
  O  O64  1  0.73574649  0.73574649  0.08063993  1.0
  O  O65  1  0.71306408  0.26028233  0.14241554  1.0
  O  O66  1  0.26207399  0.26207399  0.25058241  1.0
  O  O67  1  0.29353446  0.73088729  0.19311726  1.0
  O  O68  1  0.73088729  0.29353446  0.19311726  1.0
  O  O69  1  0.73398799  0.73398799  0.14218247  1.0
  O  O70  1  0.26737119  0.26737119  0.30141952  1.0
  O  O71  1  0.25597046  0.71367378  0.24915382  1.0
  O  O72  1  0.71367378  0.25597046  0.24915382  1.0
  O  O73  1  0.73068515  0.73068515  0.19518830  1.0
  O  O74  1  0.28632622  0.74402954  0.30640218  1.0
  O  O75  1  0.26931485  0.26931485  0.36036770  1.0
  O  O76  1  0.26601201  0.26601201  0.41337253  1.0
  O  O77  1  0.74402954  0.28632622  0.30640218  1.0
  O  O78  1  0.26911271  0.70646554  0.36243874  1.0
  O  O79  1  0.73262881  0.73262881  0.25413548  1.0
  O  O80  1  0.70646554  0.26911271  0.36243874  1.0
  O  O81  1  0.73792601  0.73792601  0.30497359  1.0
  O  O82  1  0.26425351  0.26425351  0.47491607  1.0
  O  O83  1  0.28693592  0.73971767  0.41314046  1.0
  O  O84  1  0.25299288  0.71508556  0.47664220  1.0
  O  O85  1  0.26321944  0.26321944  0.52460820  1.0
  O  O86  1  0.73206381  0.73206381  0.36453442  1.0
  O  O87  1  0.73971767  0.28693592  0.41314046  1.0
  O  O88  1  0.71508556  0.25299288  0.47664220  1.0
  O  O89  1  0.73343717  0.73343717  0.41640141  1.0
  O  O90  1  0.25667063  0.25667063  0.58567112  1.0
  O  O91  1  0.29216862  0.72975187  0.52671013  1.0
  O  O92  1  0.25467078  0.25467078  0.63368122  1.0
  O  O93  1  0.72975187  0.29216862  0.52671013  1.0
  O  O94  1  0.73546102  0.73546102  0.47665446  1.0
  O  O95  1  0.25825181  0.71095672  0.58178130  1.0
  O  O96  1  0.73284936  0.73284936  0.52736545  1.0
  O  O97  1  0.71095672  0.25825181  0.58178130  1.0
  O  O98  1  0.28949890  0.74287342  0.63983728  1.0
  O  O99  1  0.26622712  0.26622712  0.69564848  1.0
  O  O100  1  0.26114580  0.26114580  0.74546153  1.0
  O  O101  1  0.74287342  0.28949890  0.63983728  1.0
  O  O102  1  0.27003522  0.70665647  0.69582803  1.0
  O  O103  1  0.74597222  0.74597222  0.58844804  1.0
  O  O104  1  0.70665647  0.27003522  0.69582803  1.0
  O  O105  1  0.74227292  0.74227292  0.63670833  1.0
  O  O106  1  0.24839912  0.24839912  0.81086950  1.0
  O  O107  1  0.29110317  0.74766491  0.74518599  1.0
  O  O108  1  0.26043426  0.26043426  0.85719469  1.0
  O  O109  1  0.73956574  0.73956574  0.69836131  1.0
  O  O110  1  0.25233509  0.70889683  0.81036901  1.0
  O  O111  1  0.74766491  0.29110317  0.74518599  1.0
  O  O112  1  0.70889683  0.25233509  0.81036901  1.0
  O  O113  1  0.75160088  0.75160088  0.74468550  1.0
  O  O114  1  0.25772708  0.25772708  0.91884667  1.0
  O  O115  1  0.29334353  0.72996478  0.85972697  1.0
  O  O116  1  0.25712658  0.71050110  0.91571772  1.0
  O  O117  1  0.25402778  0.25402778  0.96710796  1.0
  O  O118  1  0.72996478  0.29334353  0.85972697  1.0
  O  O119  1  0.73885420  0.73885420  0.81009447  1.0
  O  O120  1  0.71050110  0.25712658  0.91571772  1.0
  O  O121  1  0.73377288  0.73377288  0.85990652  1.0
  O  O122  1  0.28904328  0.74174819  0.97377370  1.0
  O  O123  1  0.74174819  0.28904328  0.97377370  1.0
  O  O124  1  0.74532922  0.74532922  0.92187478  1.0
  O  O125  1  0.74332937  0.74332937  0.96988388  1.0

获取直接链接