KP2Au5Se8
Alexandria ALEXAlex-ID: agm020296232 · 空间群: P2_1/c (#14)
基础信息
化学式
KP2Au5Se8
Alex-ID
agm020296232
元素数
4
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,943.39
ų
晶胞参数 a
10.3705
Å
晶胞参数 b
12.5170
Å
晶胞参数 c
15.7304
Å
α 角
90.01
°
β 角
90.04
°
γ 角
107.87
°
组成
元素组成（原子分数）
组成信息
化学式
KP2Au5Se8
K
4.00 · 6.3%
P
8.00 · 12.5%
Au
20.00 · 31.3%
Se
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0167
eV/atom
形成能
-0.2193
eV/atom
校正后总能量
-238.9666
eV
原始总能量
-238.9666
eV
电子结构
间接带隙
0.8567
eV
直接带隙
0.9009
eV
费米能级态密度
-0.1798
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C5D8_21_spg14
分解产物
KPAuSe3 PAuSe4 PAu AuSe
计算时间
2025-02-19 09:38:41.705010
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: agm020296232).
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 agm020296232
data_agm020296232
_cell_length_a 10.37050
_cell_length_b 12.51697
_cell_length_c 15.73044
_cell_angle_alpha 90.01021
_cell_angle_beta 90.03882
_cell_angle_gamma 107.87235
_cell_volume 1943.38548
_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 0.27302 0.70443 0.81395 1.00000
K2 K 0.72720 0.79565 0.31393 1.00000
K3 K 0.72701 0.29555 0.18600 1.00000
K4 K 0.27291 0.20439 0.68614 1.00000
P1 P 0.06404 0.91092 0.82444 1.00000
P2 P 0.93592 0.08901 0.17559 1.00000
P3 P 0.59988 0.30361 0.93486 1.00000
P4 P 0.93599 0.58900 0.32428 1.00000
P5 P 0.39991 0.19639 0.43521 1.00000
P6 P 0.60006 0.80364 0.56482 1.00000
P7 P 0.40009 0.69641 0.06509 1.00000
P8 P 0.06405 0.41099 0.67571 1.00000
Au1 Au 0.87356 0.55126 0.54168 1.00000
Au2 Au 0.12652 0.44876 0.45830 1.00000
Au3 Au 0.24228 0.03067 0.25688 1.00000
Au4 Au 0.76089 0.71486 0.74827 1.00000
Au5 Au 0.24255 0.53066 0.24322 1.00000
Au6 Au 0.04550 0.59743 0.10894 1.00000
Au7 Au 0.54690 0.57778 0.89696 1.00000
Au8 Au 0.54690 0.07773 0.60331 1.00000
Au9 Au 0.23910 0.28515 0.25174 1.00000
Au10 Au 0.12639 0.94839 0.04190 1.00000
Au11 Au 0.45311 0.42225 0.10300 1.00000
Au12 Au 0.75771 0.96932 0.74316 1.00000
Au13 Au 0.75753 0.46939 0.75675 1.00000
Au14 Au 0.95452 0.40259 0.89104 1.00000
Au15 Au 0.87354 0.05148 0.95813 1.00000
Au16 Au 0.45303 0.92229 0.39672 1.00000
Au17 Au 0.23913 0.78518 0.24847 1.00000
Au18 Au 0.76087 0.21483 0.75147 1.00000
Au19 Au 0.95463 0.90267 0.60897 1.00000
Au20 Au 0.04532 0.09732 0.39106 1.00000
Se1 Se 0.02573 0.44047 0.31719 1.00000
Se2 Se 0.75417 0.03899 0.09329 1.00000
Se3 Se 0.38620 0.35367 0.37623 1.00000
Se4 Se 0.08533 0.24440 0.12775 1.00000
Se5 Se 0.56445 0.25425 0.53160 1.00000
Se6 Se 0.38657 0.85366 0.12425 1.00000
Se7 Se 0.78666 0.42150 0.99450 1.00000
Se8 Se 0.21319 0.07830 0.49461 1.00000
Se9 Se 0.46808 0.09997 0.32507 1.00000
Se10 Se 0.56468 0.75425 0.96887 1.00000
Se11 Se 0.61382 0.64635 0.62376 1.00000
Se12 Se 0.75421 0.53873 0.40638 1.00000
Se13 Se 0.24579 0.96090 0.90675 1.00000
Se14 Se 0.08514 0.74454 0.37222 1.00000
Se15 Se 0.46822 0.59973 0.17508 1.00000
Se16 Se 0.21332 0.57849 0.00546 1.00000
Se17 Se 0.15223 0.90394 0.69541 1.00000
Se18 Se 0.53191 0.90006 0.67496 1.00000
Se19 Se 0.15224 0.40410 0.80482 1.00000
Se20 Se 0.53184 0.40033 0.82488 1.00000
Se21 Se 0.43550 0.74578 0.46844 1.00000
Se22 Se 0.91491 0.25546 0.62775 1.00000
Se23 Se 0.91463 0.75553 0.87227 1.00000
Se24 Se 0.97434 0.55954 0.68279 1.00000
Se25 Se 0.61339 0.14637 0.87568 1.00000
Se26 Se 0.02539 0.94031 0.18283 1.00000
Se27 Se 0.84779 0.59591 0.19518 1.00000
Se28 Se 0.24583 0.46127 0.59362 1.00000
Se29 Se 0.97460 0.05965 0.81722 1.00000
Se30 Se 0.78677 0.92177 0.50544 1.00000
Se31 Se 0.84771 0.09602 0.30461 1.00000
Se32 Se 0.43528 0.24578 0.03107 1.00000
