Cs5As8
Alexandria ALEXAlex-ID: agm010125682 · 空间群: P2_1/c (#14)
基础信息
化学式
Cs5As8
Alex-ID
agm010125682
元素数
2
位点数
52
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,951.67
ų
晶胞参数 a
6.9943
Å
晶胞参数 b
10.9935
Å
晶胞参数 c
25.7693
Å
α 角
90.00
°
β 角
99.95
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Cs5As8
Cs
20.00 · 38.5%
As
32.00 · 61.5%
能量与稳定性
凸包上方能量
0.0517
eV/atom
形成能
-0.4041
eV/atom
校正后总能量
-186.9251
eV
原始总能量
-186.9251
eV
电子结构
间接带隙
0.7142
eV
直接带隙
0.7142
eV
费米能级态密度
-0.6756
总磁矩
0.0000
μB
其他信息
原型 ID
A5B8_16_spg14
分解产物
Cs3As7 Cs2As3
计算时间
2025-01-14 18:04:55
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: agm010125682).
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 agm010125682
data_agm010125682
_cell_length_a 6.99433
_cell_length_b 10.99350
_cell_length_c 25.76934
_cell_angle_alpha 90.00000
_cell_angle_beta 99.94865
_cell_angle_gamma 90.00000
_cell_volume 1951.66593
_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
Cs1 Cs 0.51803 0.67528 0.42480 1.00000
Cs2 Cs 0.26231 0.86697 0.98100 1.00000
Cs3 Cs 0.76812 0.48117 0.68677 1.00000
Cs4 Cs 0.73754 0.63306 0.01907 1.00000
Cs5 Cs 0.30441 0.67228 0.25805 1.00000
Cs6 Cs 0.23180 0.01885 0.31329 1.00000
Cs7 Cs 0.01603 0.41610 0.37416 1.00000
Cs8 Cs 0.30441 0.32772 0.75805 1.00000
Cs9 Cs 0.01603 0.58390 0.87416 1.00000
Cs10 Cs 0.76812 0.51883 0.18677 1.00000
Cs11 Cs 0.98381 0.08389 0.62596 1.00000
Cs12 Cs 0.98381 0.91611 0.12596 1.00000
Cs13 Cs 0.69550 0.82773 0.74200 1.00000
Cs14 Cs 0.23180 0.98115 0.81329 1.00000
Cs15 Cs 0.51803 0.32472 0.92480 1.00000
Cs16 Cs 0.26231 0.13303 0.48100 1.00000
Cs17 Cs 0.48186 0.82472 0.57525 1.00000
Cs18 Cs 0.73754 0.36694 0.51907 1.00000
Cs19 Cs 0.48186 0.17528 0.07525 1.00000
Cs20 Cs 0.69550 0.17227 0.24200 1.00000
As1 As 0.49853 0.60238 0.81891 1.00000
As2 As 0.22755 0.51704 0.53123 1.00000
As3 As 0.70909 0.13113 0.83293 1.00000
As4 As 0.80045 0.15964 0.74484 1.00000
As5 As 0.19316 0.57956 0.11559 1.00000
As6 As 0.01024 0.74591 0.62208 1.00000
As7 As 0.29073 0.63112 0.66713 1.00000
As8 As 0.95313 0.66384 0.53056 1.00000
As9 As 0.50141 0.10237 0.68114 1.00000
As10 As 0.01024 0.25409 0.12208 1.00000
As11 As 0.80680 0.07958 0.38446 1.00000
As12 As 0.49853 0.39762 0.31891 1.00000
As13 As 0.80045 0.84036 0.24484 1.00000
As14 As 0.50141 0.89763 0.18114 1.00000
As15 As 0.98964 0.75409 0.37796 1.00000
As16 As 0.45343 0.25552 0.61180 1.00000
As17 As 0.77235 0.01704 0.96880 1.00000
As18 As 0.77235 0.98296 0.46880 1.00000
As19 As 0.19316 0.42044 0.61559 1.00000
As20 As 0.29073 0.36888 0.16713 1.00000
As21 As 0.19942 0.65967 0.75521 1.00000
As22 As 0.19942 0.34033 0.25521 1.00000
As23 As 0.04676 0.83617 0.46948 1.00000
As24 As 0.45343 0.74448 0.11180 1.00000
As25 As 0.95313 0.33616 0.03056 1.00000
As26 As 0.54640 0.75550 0.88825 1.00000
As27 As 0.98964 0.24591 0.87796 1.00000
As28 As 0.04676 0.16383 0.96948 1.00000
As29 As 0.80680 0.92042 0.88446 1.00000
As30 As 0.54640 0.24450 0.38825 1.00000
As31 As 0.22755 0.48296 0.03123 1.00000
As32 As 0.70909 0.86887 0.33293 1.00000
