W2Se17Br12
Alexandria ALEXAlex-ID: agm007871985 · 空间群: P-1 (#2)
基础信息
化学式
W2Se17Br12
Alex-ID
agm007871985
元素数
3
位点数
62
空间群
P-1 (#2)
晶系
triclinic
体积
2,283.02
ų
晶胞参数 a
11.7816
Å
晶胞参数 b
14.7489
Å
晶胞参数 c
14.9555
Å
α 角
112.72
°
β 角
100.85
°
γ 角
98.53
°
组成
元素组成（原子分数）
组成信息
化学式
W2Se17Br12
W
4.00 · 6.5%
Se
34.00 · 54.8%
Br
24.00 · 38.7%
能量与稳定性
凸包上方能量
0.0192
eV/atom
形成能
-0.1812
eV/atom
校正后总能量
-221.8792
eV
原始总能量
-221.8792
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
28.5725
总磁矩
4.0249
μB
其他信息
原型 ID
A2B12C17_1_spg2
分解产物
WBr6 Se
计算时间
2025-03-12 21:49:50.225317
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: agm007871985).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007871985
data_agm007871985
_cell_length_a 11.78157
_cell_length_b 14.74890
_cell_length_c 14.95549
_cell_angle_alpha 112.72334
_cell_angle_beta 100.85046
_cell_angle_gamma 98.52973
_cell_volume 2283.02062
_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
W1 W 0.28113 0.50820 0.74314 1.00000
W2 W 0.71883 0.49183 0.25686 1.00000
W3 W 0.18466 0.02113 0.30548 1.00000
W4 W 0.81536 0.97889 0.69451 1.00000
Se1 Se 0.51239 0.98322 0.12610 1.00000
Se2 Se 0.48765 0.01676 0.87388 1.00000
Se3 Se 0.68270 0.01872 0.07363 1.00000
Se4 Se 0.31735 0.98126 0.92636 1.00000
Se5 Se 0.69389 0.85417 0.96293 1.00000
Se6 Se 0.30617 0.14580 0.03705 1.00000
Se7 Se 0.77151 0.78656 0.07208 1.00000
Se8 Se 0.22854 0.21342 0.92792 1.00000
Se9 Se 0.59414 0.73876 0.11758 1.00000
Se10 Se 0.40593 0.26124 0.88241 1.00000
Se11 Se 0.63920 0.83858 0.28730 1.00000
Se12 Se 0.36086 0.16142 0.71269 1.00000
Se13 Se 0.59225 0.00535 0.29946 1.00000
Se14 Se 0.40778 0.99463 0.70053 1.00000
Se15 Se 0.80424 0.08254 0.34661 1.00000
Se16 Se 0.19578 0.91750 0.65339 1.00000
Se17 Se 0.79948 0.25487 0.40072 1.00000
Se18 Se 0.20051 0.74517 0.59932 1.00000
Se19 Se 0.84416 0.32360 0.57701 1.00000
Se20 Se 0.15577 0.67636 0.42302 1.00000
Se21 Se 0.65644 0.30291 0.61705 1.00000
Se22 Se 0.34345 0.69710 0.38294 1.00000
Se23 Se 0.77298 0.34886 0.79594 1.00000
Se24 Se 0.22685 0.65110 0.20407 1.00000
Se25 Se 0.78474 0.51721 0.88419 1.00000
Se26 Se 0.21519 0.48277 0.11581 1.00000
Se27 Se 0.94729 0.60535 0.84908 1.00000
Se28 Se 0.05270 0.39456 0.15093 1.00000
Se29 Se 0.83809 0.68501 0.76712 1.00000
Se30 Se 0.16201 0.31496 0.23291 1.00000
Se31 Se 0.74041 0.55402 0.60219 1.00000
Se32 Se 0.25964 0.44598 0.39783 1.00000
Se33 Se 0.58541 0.45732 0.62722 1.00000
Se34 Se 0.41459 0.54272 0.37279 1.00000
Br1 Br 0.10816 0.47125 0.59704 1.00000
Br2 Br 0.89181 0.52867 0.40291 1.00000
Br3 Br 0.32902 0.34446 0.63963 1.00000
Br4 Br 0.67104 0.65558 0.36043 1.00000
Br5 Br 0.46060 0.54248 0.88090 1.00000
Br6 Br 0.53933 0.45761 0.11915 1.00000
Br7 Br 0.23958 0.67508 0.84031 1.00000
Br8 Br 0.76027 0.32492 0.15960 1.00000
Br9 Br 0.41041 0.59674 0.66675 1.00000
Br10 Br 0.58954 0.40329 0.33327 1.00000
Br11 Br 0.15186 0.42086 0.81348 1.00000
Br12 Br 0.84810 0.57917 0.18654 1.00000
Br13 Br 0.28581 0.89788 0.19386 1.00000
Br14 Br 0.71418 0.10215 0.80606 1.00000
Br15 Br 0.04887 0.87608 0.30570 1.00000
Br16 Br 0.95115 0.12390 0.69422 1.00000
Br17 Br 0.08902 0.14328 0.41636 1.00000
Br18 Br 0.91103 0.85671 0.58369 1.00000
Br19 Br 0.33116 0.16571 0.30909 1.00000
Br20 Br 0.66888 0.83432 0.69095 1.00000
Br21 Br 0.33437 0.03103 0.45678 1.00000
Br22 Br 0.66566 0.96891 0.54317 1.00000
Br23 Br 0.04789 0.01064 0.15202 1.00000
Br24 Br 0.95213 0.98946 0.84801 1.00000
