CaSnAu
Alexandria ALEXAlex-ID: agm005234040 · 空间群: Pnma (#62)
基础信息
化学式
CaSnAu
Alex-ID
agm005234040
元素数
3
位点数
60
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,468.65
ų
晶胞参数 a
4.7771
Å
晶胞参数 b
8.2568
Å
晶胞参数 c
37.2342
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CaSnAu
Ca
20.00 · 33.3%
Sn
20.00 · 33.3%
Au
20.00 · 33.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.7394
eV/atom
校正后总能量
-230.0062
eV
原始总能量
-230.0062
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
16.7320
总磁矩
0.0000
μB
其他信息
原型 ID
ABC_14575_spg62
分解产物
CaSnAu
计算时间
2024-10-04 00:45:23
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: agm005234040).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005234040
data_agm005234040
_cell_length_a 4.77708
_cell_length_b 8.25685
_cell_length_c 37.23421
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1468.65328
_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
Ca1 Ca 0.25000 0.71661 0.99919 1.00000
Ca2 Ca 0.75000 0.28339 0.00081 1.00000
Ca3 Ca 0.75000 0.21661 0.50081 1.00000
Ca4 Ca 0.25000 0.78339 0.49919 1.00000
Ca5 Ca 0.25000 0.79202 0.10019 1.00000
Ca6 Ca 0.75000 0.20798 0.89981 1.00000
Ca7 Ca 0.75000 0.29202 0.39981 1.00000
Ca8 Ca 0.25000 0.70798 0.60019 1.00000
Ca9 Ca 0.25000 0.71261 0.20121 1.00000
Ca10 Ca 0.75000 0.28739 0.79879 1.00000
Ca11 Ca 0.75000 0.21261 0.29879 1.00000
Ca12 Ca 0.25000 0.78739 0.70121 1.00000
Ca13 Ca 0.25000 0.79002 0.30071 1.00000
Ca14 Ca 0.75000 0.20998 0.69929 1.00000
Ca15 Ca 0.75000 0.29002 0.19929 1.00000
Ca16 Ca 0.25000 0.70998 0.80071 1.00000
Ca17 Ca 0.25000 0.70992 0.39997 1.00000
Ca18 Ca 0.75000 0.29008 0.60003 1.00000
Ca19 Ca 0.75000 0.20992 0.10003 1.00000
Ca20 Ca 0.25000 0.79008 0.89997 1.00000
Sn1 Sn 0.25000 0.41523 0.05949 1.00000
Sn2 Sn 0.75000 0.58477 0.94051 1.00000
Sn3 Sn 0.75000 0.91523 0.44051 1.00000
Sn4 Sn 0.25000 0.08477 0.55949 1.00000
Sn5 Sn 0.25000 0.41602 0.14008 1.00000
Sn6 Sn 0.75000 0.58398 0.85992 1.00000
Sn7 Sn 0.75000 0.91602 0.35992 1.00000
Sn8 Sn 0.25000 0.08398 0.64008 1.00000
Sn9 Sn 0.25000 0.08807 0.23970 1.00000
Sn10 Sn 0.75000 0.91193 0.76030 1.00000
Sn11 Sn 0.75000 0.58807 0.26030 1.00000
Sn12 Sn 0.25000 0.41193 0.73970 1.00000
Sn13 Sn 0.25000 0.41549 0.34032 1.00000
Sn14 Sn 0.75000 0.58451 0.65968 1.00000
Sn15 Sn 0.75000 0.91549 0.15968 1.00000
Sn16 Sn 0.25000 0.08451 0.84032 1.00000
Sn17 Sn 0.25000 0.41393 0.45890 1.00000
Sn18 Sn 0.75000 0.58607 0.54110 1.00000
Sn19 Sn 0.75000 0.91393 0.04110 1.00000
Sn20 Sn 0.25000 0.08607 0.95890 1.00000
Au1 Au 0.25000 0.08631 0.04027 1.00000
Au2 Au 0.75000 0.91369 0.95973 1.00000
Au3 Au 0.75000 0.58631 0.45973 1.00000
Au4 Au 0.25000 0.41369 0.54027 1.00000
Au5 Au 0.25000 0.08707 0.15983 1.00000
Au6 Au 0.75000 0.91293 0.84017 1.00000
Au7 Au 0.75000 0.58707 0.34017 1.00000
Au8 Au 0.25000 0.41293 0.65983 1.00000
Au9 Au 0.25000 0.41593 0.25867 1.00000
Au10 Au 0.75000 0.58407 0.74133 1.00000
Au11 Au 0.75000 0.91593 0.24133 1.00000
Au12 Au 0.25000 0.08407 0.75867 1.00000
Au13 Au 0.25000 0.08714 0.35545 1.00000
Au14 Au 0.75000 0.91286 0.64455 1.00000
Au15 Au 0.75000 0.58714 0.14455 1.00000
Au16 Au 0.25000 0.41286 0.85545 1.00000
Au17 Au 0.25000 0.08529 0.44455 1.00000
Au18 Au 0.75000 0.91471 0.55545 1.00000
Au19 Au 0.75000 0.58529 0.05545 1.00000
Au20 Au 0.25000 0.41471 0.94455 1.00000
