KGaSb2
Alexandria ALEXAlex-ID: agm005282876 · 空间群: Cmce (#64)
基础信息
化学式
KGaSb2
Alex-ID
agm005282876
元素数
3
位点数
64
空间群
Cmce (#64)
晶系
orthorhombic
体积
2,156.33
ų
晶胞参数 a
9.9770
Å
晶胞参数 b
9.9770
Å
晶胞参数 c
30.0428
Å
α 角
90.00
°
β 角
90.00
°
γ 角
133.86
°
组成
元素组成（原子分数）
组成信息
化学式
KGaSb2
K
16.00 · 25.0%
Ga
16.00 · 25.0%
Sb
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3286
eV/atom
校正后总能量
-219.0479
eV
原始总能量
-219.0479
eV
电子结构
间接带隙
0.9779
eV
直接带隙
0.9779
eV
费米能级态密度
-0.1836
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2_461_spg64
分解产物
KGaSb2
计算时间
2023-03-23 02:08:55.641231
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: agm005282876).
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 agm005282876
data_agm005282876
_cell_length_a 9.97699
_cell_length_b 9.97699
_cell_length_c 30.04279
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 133.85723
_cell_volume 2156.33469
_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 0.28141 0.28141 0.00000 1.00000
K2 K 0.21859 0.21859 0.50000 1.00000
K3 K 0.71859 0.71859 0.00000 1.00000
K4 K 0.78141 0.78141 0.50000 1.00000
K5 K 0.34258 0.65742 0.19388 1.00000
K6 K 0.65742 0.34258 0.80612 1.00000
K7 K 0.15742 0.84258 0.69388 1.00000
K8 K 0.84258 0.15742 0.30612 1.00000
K9 K 0.20109 0.79891 0.01144 1.00000
K10 K 0.79891 0.20109 0.98856 1.00000
K11 K 0.29891 0.70109 0.51144 1.00000
K12 K 0.70109 0.29891 0.48856 1.00000
K13 K 0.65138 0.84862 0.75000 1.00000
K14 K 0.84862 0.65138 0.25000 1.00000
K15 K 0.34862 0.15138 0.25000 1.00000
K16 K 0.15138 0.34862 0.75000 1.00000
Ga1 Ga 0.44929 0.99497 0.37498 1.00000
Ga2 Ga 0.99497 0.44929 0.62502 1.00000
Ga3 Ga 0.05071 0.50503 0.87498 1.00000
Ga4 Ga 0.50503 0.05071 0.12502 1.00000
Ga5 Ga 0.55071 0.00503 0.62502 1.00000
Ga6 Ga 0.00503 0.55071 0.37498 1.00000
Ga7 Ga 0.94929 0.49497 0.12502 1.00000
Ga8 Ga 0.49497 0.94929 0.87498 1.00000
Ga9 Ga 0.73330 0.81213 0.12978 1.00000
Ga10 Ga 0.81213 0.73330 0.87022 1.00000
Ga11 Ga 0.76670 0.68787 0.62978 1.00000
Ga12 Ga 0.68787 0.76670 0.37022 1.00000
Ga13 Ga 0.26670 0.18787 0.87022 1.00000
Ga14 Ga 0.18787 0.26670 0.12978 1.00000
Ga15 Ga 0.23330 0.31213 0.37022 1.00000
Ga16 Ga 0.31213 0.23330 0.62978 1.00000
Sb1 Sb 0.84890 0.15110 0.84611 1.00000
Sb2 Sb 0.15110 0.84890 0.15389 1.00000
Sb3 Sb 0.65110 0.34890 0.34611 1.00000
Sb4 Sb 0.34890 0.65110 0.65389 1.00000
Sb5 Sb 0.26431 0.73569 0.30735 1.00000
Sb6 Sb 0.73569 0.26431 0.69265 1.00000
Sb7 Sb 0.23569 0.76431 0.80735 1.00000
Sb8 Sb 0.76431 0.23569 0.19265 1.00000
Sb9 Sb 0.45388 0.54612 0.58516 1.00000
Sb10 Sb 0.54612 0.45388 0.41484 1.00000
Sb11 Sb 0.04612 0.95388 0.08516 1.00000
Sb12 Sb 0.95388 0.04612 0.91484 1.00000
Sb13 Sb 0.13749 0.86251 0.42037 1.00000
Sb14 Sb 0.86251 0.13749 0.57963 1.00000
Sb15 Sb 0.36251 0.63749 0.92037 1.00000
Sb16 Sb 0.63749 0.36251 0.07963 1.00000
Sb17 Sb 0.95761 0.04239 0.65517 1.00000
Sb18 Sb 0.04239 0.95761 0.34483 1.00000
Sb19 Sb 0.54239 0.45761 0.15517 1.00000
Sb20 Sb 0.45761 0.54239 0.84483 1.00000
Sb21 Sb 0.42024 0.57976 0.30468 1.00000
Sb22 Sb 0.57976 0.42024 0.69532 1.00000
Sb23 Sb 0.07976 0.92024 0.80468 1.00000
Sb24 Sb 0.92024 0.07976 0.19532 1.00000
Sb25 Sb 0.33708 0.03080 0.57599 1.00000
Sb26 Sb 0.03080 0.33708 0.42401 1.00000
Sb27 Sb 0.16292 0.46920 0.07599 1.00000
Sb28 Sb 0.46920 0.16292 0.92401 1.00000
Sb29 Sb 0.66292 0.96920 0.42401 1.00000
Sb30 Sb 0.96920 0.66292 0.57599 1.00000
Sb31 Sb 0.83708 0.53080 0.92401 1.00000
Sb32 Sb 0.53080 0.83708 0.07599 1.00000
