KW3Br7
Alexandria ALEXAlex-ID: agm005222430 · 空间群: Pnnn (#48)
基础信息
化学式
KW3Br7
Alex-ID
agm005222430
元素数
3
位点数
88
空间群
Pnnn (#48)
晶系
orthorhombic
体积
2,913.05
ų
晶胞参数 a
14.0975
Å
晶胞参数 b
14.3876
Å
晶胞参数 c
14.3621
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
KW3Br7
K
8.00 · 9.1%
W
24.00 · 27.3%
Br
56.00 · 63.6%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.7054
eV/atom
校正后总能量
-475.4518
eV
原始总能量
-475.4518
eV
电子结构
间接带隙
2.6576
eV
直接带隙
2.6645
eV
费米能级态密度
0.0000
总磁矩
0.0005
μB
其他信息
原型 ID
AB3C7_55_spg48
分解产物
KW3Br7
计算时间
2023-04-30 08:05:07.311246
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: agm005222430).
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 agm005222430
data_agm005222430
_cell_length_a 14.09750
_cell_length_b 14.38762
_cell_length_c 14.36206
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2913.04799
_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
K1 K 0.50000 0.00000 0.00000 1.00000
K2 K 0.00000 0.50000 0.00000 1.00000
K3 K 0.25000 0.75000 0.25000 1.00000
K4 K 0.75000 0.25000 0.25000 1.00000
K5 K 0.50000 0.50000 0.50000 1.00000
K6 K 0.00000 0.00000 0.50000 1.00000
K7 K 0.75000 0.25000 0.75000 1.00000
K8 K 0.25000 0.75000 0.75000 1.00000
W1 W 0.62364 0.53920 0.02762 1.00000
W2 W 0.87636 0.96080 0.02762 1.00000
W3 W 0.52963 0.37984 0.04257 1.00000
W4 W 0.97037 0.12016 0.04257 1.00000
W5 W 0.03931 0.96601 0.12034 1.00000
W6 W 0.46069 0.53399 0.12034 1.00000
W7 W 0.46069 0.96601 0.37966 1.00000
W8 W 0.03931 0.53399 0.37966 1.00000
W9 W 0.52963 0.12016 0.45743 1.00000
W10 W 0.97037 0.37984 0.45743 1.00000
W11 W 0.87636 0.53920 0.47238 1.00000
W12 W 0.62364 0.96080 0.47238 1.00000
W13 W 0.37636 0.03920 0.52762 1.00000
W14 W 0.12364 0.46080 0.52762 1.00000
W15 W 0.02963 0.62016 0.54257 1.00000
W16 W 0.47037 0.87984 0.54257 1.00000
W17 W 0.96069 0.46601 0.62034 1.00000
W18 W 0.53931 0.03399 0.62034 1.00000
W19 W 0.53931 0.46601 0.87966 1.00000
W20 W 0.96069 0.03399 0.87966 1.00000
W21 W 0.47037 0.62016 0.95743 1.00000
W22 W 0.02963 0.87984 0.95743 1.00000
W23 W 0.12364 0.03920 0.97238 1.00000
W24 W 0.37636 0.46080 0.97238 1.00000
Br1 Br 0.19291 0.88497 0.04912 1.00000
Br2 Br 0.30709 0.61503 0.04912 1.00000
Br3 Br 0.79609 0.59140 0.06749 1.00000
Br4 Br 0.70391 0.90860 0.06749 1.00000
Br5 Br 0.57383 0.21016 0.09953 1.00000
Br6 Br 0.92617 0.28984 0.09953 1.00000
Br7 Br 0.55581 0.69211 0.10520 1.00000
Br8 Br 0.94419 0.80789 0.10520 1.00000
Br9 Br 0.36748 0.37411 0.13578 1.00000
Br10 Br 0.13252 0.12589 0.13578 1.00000
Br11 Br 0.88629 0.04601 0.19174 1.00000
Br12 Br 0.61371 0.45399 0.19174 1.00000
Br13 Br 0.09266 0.58228 0.20969 1.00000
Br14 Br 0.40734 0.91772 0.20969 1.00000
Br15 Br 0.40734 0.58228 0.29031 1.00000
Br16 Br 0.09266 0.91772 0.29031 1.00000
Br17 Br 0.61371 0.04601 0.30826 1.00000
Br18 Br 0.88629 0.45399 0.30826 1.00000
Br19 Br 0.36748 0.12589 0.36422 1.00000
Br20 Br 0.13252 0.37411 0.36422 1.00000
Br21 Br 0.94419 0.69211 0.39480 1.00000
Br22 Br 0.55581 0.80789 0.39480 1.00000
Br23 Br 0.92617 0.21016 0.40047 1.00000
Br24 Br 0.57383 0.28984 0.40047 1.00000
Br25 Br 0.70391 0.59140 0.43251 1.00000
Br26 Br 0.79609 0.90860 0.43251 1.00000
Br27 Br 0.19291 0.61503 0.45088 1.00000
Br28 Br 0.30709 0.88497 0.45088 1.00000
Br29 Br 0.69291 0.11503 0.54912 1.00000
Br30 Br 0.80709 0.38497 0.54912 1.00000
Br31 Br 0.20391 0.09140 0.56749 1.00000
Br32 Br 0.29609 0.40860 0.56749 1.00000
Br33 Br 0.42617 0.71016 0.59953 1.00000
Br34 Br 0.07383 0.78984 0.59953 1.00000
Br35 Br 0.44419 0.19211 0.60520 1.00000
Br36 Br 0.05581 0.30789 0.60520 1.00000
Br37 Br 0.86748 0.62589 0.63578 1.00000
Br38 Br 0.63252 0.87411 0.63578 1.00000
Br39 Br 0.38629 0.95399 0.69174 1.00000
Br40 Br 0.11371 0.54601 0.69174 1.00000
Br41 Br 0.90734 0.08228 0.70969 1.00000
Br42 Br 0.59266 0.41772 0.70969 1.00000
Br43 Br 0.59266 0.08228 0.79031 1.00000
Br44 Br 0.90734 0.41772 0.79031 1.00000
Br45 Br 0.38629 0.54601 0.80826 1.00000
Br46 Br 0.11371 0.95399 0.80826 1.00000
Br47 Br 0.86748 0.87411 0.86422 1.00000
Br48 Br 0.63252 0.62589 0.86422 1.00000
Br49 Br 0.05581 0.19211 0.89480 1.00000
Br50 Br 0.44419 0.30789 0.89480 1.00000
Br51 Br 0.07383 0.71016 0.90047 1.00000
Br52 Br 0.42617 0.78984 0.90047 1.00000
Br53 Br 0.29609 0.09140 0.93251 1.00000
Br54 Br 0.20391 0.40860 0.93251 1.00000
Br55 Br 0.69291 0.38497 0.95088 1.00000
Br56 Br 0.80709 0.11503 0.95088 1.00000
