La6As19Rh30
Alexandria ALEXAlex-ID: agm009595462 · 空间群: P-3 (#147)
基础信息
化学式
La6As19Rh30
Alex-ID
agm009595462
元素数
3
位点数
55
空间群
P-3 (#147)
晶系
trigonal
体积
916.51
ų
晶胞参数 a
16.2955
Å
晶胞参数 b
16.2955
Å
晶胞参数 c
3.9854
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
La6As19Rh30
La
6.00 · 10.9%
As
19.00 · 34.5%
Rh
30.00 · 54.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.7657
eV/atom
校正后总能量
-380.7346
eV
原始总能量
-380.7346
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
33.6520
总磁矩
0.0000
μB
其他信息
原型 ID
A6B19C30_0_spg143
分解产物
La6As19Rh30
计算时间
2024-09-25 15:24:50.018268
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009595462).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009595462
data_agm009595462
_cell_length_a 16.29554
_cell_length_b 16.29554
_cell_length_c 3.98538
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 916.51275
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 0.09719 0.70397 0.24978 1.00000
La2 La 0.60678 0.90281 0.24978 1.00000
La3 La 0.29603 0.39322 0.24978 1.00000
La4 La 0.90281 0.29603 0.75022 1.00000
La5 La 0.39322 0.09719 0.75022 1.00000
La6 La 0.70397 0.60678 0.75022 1.00000
As1 As 0.37110 0.93744 0.24935 1.00000
As2 As 0.56634 0.62890 0.24935 1.00000
As3 As 0.06256 0.43366 0.24935 1.00000
As4 As 0.62890 0.06256 0.75065 1.00000
As5 As 0.43366 0.37110 0.75065 1.00000
As6 As 0.93744 0.56634 0.75065 1.00000
As7 As 0.76680 0.31734 0.25058 1.00000
As8 As 0.55054 0.23320 0.25058 1.00000
As9 As 0.68266 0.44946 0.25058 1.00000
As10 As 0.23320 0.68266 0.74942 1.00000
As11 As 0.44946 0.76680 0.74942 1.00000
As12 As 0.31734 0.55054 0.74942 1.00000
As13 As 0.25500 0.11881 0.24969 1.00000
As14 As 0.86382 0.74500 0.24969 1.00000
As15 As 0.88119 0.13618 0.24969 1.00000
As16 As 0.74500 0.88119 0.75031 1.00000
As17 As 0.13618 0.25500 0.75031 1.00000
As18 As 0.11881 0.86382 0.75031 1.00000
As19 As 0.00000 0.00000 0.50000 1.00000
Rh1 Rh 0.22936 0.95438 0.24790 1.00000
Rh2 Rh 0.72502 0.77064 0.24790 1.00000
Rh3 Rh 0.04562 0.27498 0.24790 1.00000
Rh4 Rh 0.77064 0.04562 0.75210 1.00000
Rh5 Rh 0.27498 0.22936 0.75210 1.00000
Rh6 Rh 0.95438 0.72502 0.75210 1.00000
Rh7 Rh 0.22490 0.57298 0.24879 1.00000
Rh8 Rh 0.34807 0.77510 0.24879 1.00000
Rh9 Rh 0.42702 0.65193 0.24879 1.00000
Rh10 Rh 0.77510 0.42702 0.75121 1.00000
Rh11 Rh 0.65193 0.22490 0.75121 1.00000
Rh12 Rh 0.57298 0.34807 0.75121 1.00000
Rh13 Rh 0.92639 0.46215 0.24983 1.00000
Rh14 Rh 0.53576 0.07361 0.24983 1.00000
Rh15 Rh 0.53785 0.46424 0.24983 1.00000
Rh16 Rh 0.07361 0.53785 0.75017 1.00000
Rh17 Rh 0.46424 0.92639 0.75017 1.00000
Rh18 Rh 0.46215 0.53576 0.75017 1.00000
Rh19 Rh 0.02686 0.87582 0.24795 1.00000
Rh20 Rh 0.84897 0.97314 0.24795 1.00000
Rh21 Rh 0.12418 0.15103 0.24795 1.00000
Rh22 Rh 0.97314 0.12418 0.75205 1.00000
Rh23 Rh 0.15103 0.02686 0.75205 1.00000
Rh24 Rh 0.87582 0.84897 0.75205 1.00000
Rh25 Rh 0.41552 0.26306 0.25198 1.00000
Rh26 Rh 0.84754 0.58448 0.25198 1.00000
Rh27 Rh 0.73694 0.15246 0.25198 1.00000
Rh28 Rh 0.58448 0.73694 0.74802 1.00000
Rh29 Rh 0.15246 0.41552 0.74802 1.00000
Rh30 Rh 0.26306 0.84754 0.74802 1.00000
