K18Na46Tl31

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1225049 · 空间群: P-6m2 (#187)

Materials Project API

基础信息

化学式

K18Na46Tl31

MP-ID

mp-1225049

元素数

位点数

密度

3.9270

g/cm³

体积

3,423.88

Å³

晶胞参数 a

11.3913

晶胞参数 b

11.3913

晶胞参数 c

30.4678

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P-6m2

点群

-6m2

晶体系统

Hexagonal

Bravais 格子

稳定性

Yes

堆积分数

0.7405

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
2.90	30.4678	9.4	(0,0,0,1)
5.80	15.2339	3.1	(0,0,0,2)
8.96	9.8652	1.4	(1,0,-1,0)
9.42	9.3855	12.9	(1,0,-1,1)
9.42	9.3854	6.5	(1,-1,0,1)
10.68	8.2805	89.0	(1,0,-1,2)
10.68	8.2805	44.5	(1,-1,0,2)
12.51	7.0763	62.4	(1,0,-1,3)
12.51	7.0763	31.2	(1,-1,0,3)
14.69	6.0290	14.6	(1,0,-1,4)
14.69	6.0290	7.3	(1,-1,0,4)
15.56	5.6957	50.0	(1,1,-2,0)
15.56	5.6956	100.0	(2,-1,-1,0)
15.83	5.5987	1.1	(2,-1,-1,1)
16.62	5.3350	7.2	(1,1,-2,2)
16.62	5.3350	14.3	(2,-1,-1,2)
17.10	5.1843	32.5	(1,0,-1,5)
17.10	5.1843	16.2	(1,-1,0,5)
17.46	5.0780	2.5	(0,0,0,6)
17.98	4.9326	7.8	(2,0,-2,0)
17.98	4.9326	3.9	(2,-2,0,0)
18.22	4.8692	10.5	(2,0,-2,1)
18.22	4.8692	5.2	(2,-2,0,1)
18.91	4.6927	8.4	(2,0,-2,2)

获取直接链接

能量属性

形成能/原子

-0.09610

eV/atom

能量/原子

-1.73399

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-1.7340

eV/atom

体积/原子

36.04

Å³

c/a 比

2.6747

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

1.8506

μB

磁有序

磁性位点数

磁化强度/体积

0.000540

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

Na · 0.484

元素家族

N/A

溶质分数

0.516

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.426

家族

Na-rich Multi-Component

基质元素

Na · 0.484

关联任务

关联的计算任务 ID（1 个）

aaacrsfh

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1225049

参考引用

The crystal structure and related material properties of K18Na46Tl31 were obtained from the Materials Project database (MP-ID: mp-1225049, 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_K18Na46Tl31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.39128397
_cell_length_b   11.39128397
_cell_length_c   30.46779735
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99955148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K18Na46Tl31
_chemical_formula_sum   'K18 Na46 Tl31'
_cell_volume   3423.88374317
_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
  K  K0  1  0.86816389  0.73633004  0.43994637  1.0
  K  K1  1  0.86817211  0.13182789  0.43994320  1.0
  K  K2  1  0.26366996  0.13183611  0.43994637  1.0
  K  K3  1  0.13230855  0.26461133  0.56038289  1.0
  K  K4  1  0.13229888  0.86770112  0.56038129  1.0
  K  K5  1  0.73538867  0.86769145  0.56038289  1.0
  K  K6  1  0.13230855  0.26461133  0.93961711  1.0
  K  K7  1  0.13229888  0.86770112  0.93961871  1.0
  K  K8  1  0.73538867  0.86769145  0.93961711  1.0
  K  K9  1  0.86816389  0.73633004  0.06005363  1.0
  K  K10  1  0.86817211  0.13182789  0.06005680  1.0
  K  K11  1  0.26366996  0.13183611  0.06005363  1.0
  K  K12  1  0.54173665  0.08346653  0.75000000  1.0
  K  K13  1  0.54172752  0.45827248  0.75000000  1.0
  K  K14  1  0.91653347  0.45826335  0.75000000  1.0
  K  K15  1  0.45804192  0.91609407  0.25000000  1.0
  K  K16  1  0.45805218  0.54194782  0.25000000  1.0
  K  K17  1  0.08390593  0.54195808  0.25000000  1.0
  Na  Na18  1  0.83274886  0.66549503  0.84633586  1.0
  Na  Na19  1  0.83275001  0.16724999  0.84633362  1.0
  Na  Na20  1  0.33450497  0.16725114  0.84633586  1.0
  Na  Na21  1  0.16695369  0.33391041  0.15381696  1.0
  Na  Na22  1  0.16695034  0.83304966  0.15381896  1.0
  Na  Na23  1  0.66608959  0.83304631  0.15381696  1.0
  Na  Na24  1  0.16695369  0.33391041  0.34618304  1.0
  Na  Na25  1  0.16695034  0.83304966  0.34618104  1.0
  Na  Na26  1  0.66608959  0.83304631  0.34618304  1.0
  Na  Na27  1  0.83274886  0.66549503  0.65366414  1.0
  Na  Na28  1  0.83275001  0.16724999  0.65366638  1.0
  Na  Na29  1  0.33450497  0.16725114  0.65366414  1.0
  Na  Na30  1  0.66668614  0.33331386  0.46108640  1.0
  Na  Na31  1  0.33330879  0.66669121  0.53903046  1.0
  Na  Na32  1  0.33330879  0.66669121  0.96096954  1.0
  Na  Na33  1  0.66668614  0.33331386  0.03891360  1.0
  Na  Na34  1  0.82204176  0.64408284  0.19086183  1.0
  Na  Na35  1  0.82204940  0.17795060  0.19086191  1.0
  Na  Na36  1  0.35591716  0.17795824  0.19086183  1.0
  Na  Na37  1  0.17869322  0.35738973  0.81001311  1.0
  Na  Na38  1  0.17869033  0.82130967  0.81001202  1.0
  Na  Na39  1  0.64261027  0.82130678  0.81001311  1.0
  Na  Na40  1  0.17869322  0.35738973  0.68998689  1.0
  Na  Na41  1  0.17869033  0.82130967  0.68998798  1.0
  Na  Na42  1  0.64261027  0.82130678  0.68998689  1.0
  Na  Na43  1  0.82204176  0.64408284  0.30913817  1.0
  Na  Na44  1  0.82204940  0.17795060  0.30913809  1.0
  Na  Na45  1  0.35591716  0.17795824  0.30913817  1.0
  Na  Na46  1  0.49998728  -0.00001968  0.50010349  1.0
  Na  Na47  1  0.49998962  0.50001038  0.50010561  1.0
  Na  Na48  1  0.00001968  0.50001272  0.50010349  1.0
  Na  Na49  1  0.49998728  -0.00001968  0.99989651  1.0
  Na  Na50  1  0.49998962  0.50001038  0.99989439  1.0
  Na  Na51  1  0.00001968  0.50001272  0.99989651  1.0
  Na  Na52  1  0.49577895  0.99156435  0.61650436  1.0
  Na  Na53  1  0.49579373  0.50420627  0.61650397  1.0
  Na  Na54  1  0.00843565  0.50422105  0.61650436  1.0
  Na  Na55  1  0.50368914  0.00737381  0.38361370  1.0
  Na  Na56  1  0.50368714  0.49631286  0.38361548  1.0
  Na  Na57  1  0.99262619  0.49631086  0.38361370  1.0
  Na  Na58  1  0.50368914  0.00737381  0.11638630  1.0
  Na  Na59  1  0.50368714  0.49631286  0.11638452  1.0
  Na  Na60  1  0.99262619  0.49631086  0.11638630  1.0
  Na  Na61  1  0.49577895  0.99156435  0.88349564  1.0
  Na  Na62  1  0.49579373  0.50420627  0.88349603  1.0
  Na  Na63  1  0.00843565  0.50422105  0.88349564  1.0
  Tl  Tl64  1  0.66668055  0.33331945  0.64324263  1.0
  Tl  Tl65  1  0.33332347  0.66667653  0.35554292  1.0
  Tl  Tl66  1  0.33332347  0.66667653  0.14445708  1.0
  Tl  Tl67  1  0.66668055  0.33331945  0.85675737  1.0
  Tl  Tl68  1  0.90166898  0.80333915  0.75000000  1.0
  Tl  Tl69  1  0.90167117  0.09832883  0.75000000  1.0
  Tl  Tl70  1  0.19666085  0.09833102  0.75000000  1.0
  Tl  Tl71  1  0.09770599  0.19541326  0.25000000  1.0
  Tl  Tl72  1  0.09770578  0.90229422  0.25000000  1.0
  Tl  Tl73  1  0.80458674  0.90229401  0.25000000  1.0
  Tl  Tl74  1  0.23465722  0.46931079  0.05516804  1.0
  Tl  Tl75  1  0.23465064  0.76534936  0.05516721  1.0
  Tl  Tl76  1  0.53068921  0.76534278  0.05516804  1.0
  Tl  Tl77  1  0.76561924  0.53124309  0.94580296  1.0
  Tl  Tl78  1  0.76562553  0.23437447  0.94580400  1.0
  Tl  Tl79  1  0.46875691  0.23438076  0.94580296  1.0
  Tl  Tl80  1  0.76561924  0.53124309  0.55419704  1.0
  Tl  Tl81  1  0.76562553  0.23437447  0.55419600  1.0
  Tl  Tl82  1  0.46875691  0.23438076  0.55419704  1.0
  Tl  Tl83  1  0.23465722  0.46931079  0.44483196  1.0
  Tl  Tl84  1  0.23465064  0.76534936  0.44483279  1.0
  Tl  Tl85  1  0.53068921  0.76534278  0.44483196  1.0
  Tl  Tl86  1  0.00000019  0.99999981  0.83869891  1.0
  Tl  Tl87  1  0.99999967  0.00000033  0.16097814  1.0
  Tl  Tl88  1  0.99999967  0.00000033  0.33902186  1.0
  Tl  Tl89  1  0.00000019  0.99999981  0.66130109  1.0
  Tl  Tl90  1  0.66667996  0.33332004  0.35229118  1.0
  Tl  Tl91  1  0.33332280  0.66667720  0.64773696  1.0
  Tl  Tl92  1  0.33332280  0.66667720  0.85226304  1.0
  Tl  Tl93  1  0.66667996  0.33332004  0.14770882  1.0
  Tl  Tl94  1  0.66668407  0.33331593  0.25000000  1.0

获取直接链接