K5In3P6Se19
Alexandria ALEXAlex-ID: agm005286132 · 空间群: P-1 (#2)
基础信息
化学式
K5In3P6Se19
Alex-ID
agm005286132
元素数
4
位点数
66
空间群
P-1 (#2)
晶系
triclinic
体积
2,012.61
ų
晶胞参数 a
7.9694
Å
晶胞参数 b
13.5181
Å
晶胞参数 c
18.9067
Å
α 角
86.80
°
β 角
87.86
°
γ 角
81.93
°
组成
元素组成（原子分数）
组成信息
化学式
K5In3P6Se19
K
10.00 · 15.2%
In
6.00 · 9.1%
P
12.00 · 18.2%
Se
38.00 · 57.6%
能量与稳定性
凸包上方能量
0.0023
eV/atom
形成能
-0.5307
eV/atom
校正后总能量
-260.2297
eV
原始总能量
-260.2297
eV
电子结构
间接带隙
1.1596
eV
直接带隙
1.1596
eV
费米能级态密度
-0.0158
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C6D19_0_spg2
分解产物
KIn(PSe3)2 K2In2P3Se10 K2PSe3
计算时间
2023-05-04 18:20:16.895510
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: agm005286132).
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 agm005286132
data_agm005286132
_cell_length_a 7.96941
_cell_length_b 13.51810
_cell_length_c 18.90668
_cell_angle_alpha 86.79850
_cell_angle_beta 87.86333
_cell_angle_gamma 81.92610
_cell_volume 2012.60908
_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 0.74019 0.40623 0.07434 1.00000
K2 K 0.25981 0.59377 0.92566 1.00000
K3 K 0.94540 0.15625 0.43998 1.00000
K4 K 0.05460 0.84375 0.56002 1.00000
K5 K 0.74208 0.78455 0.19653 1.00000
K6 K 0.25792 0.21545 0.80347 1.00000
K7 K 0.58060 0.64492 0.39098 1.00000
K8 K 0.41940 0.35508 0.60902 1.00000
K9 K 0.23189 0.88699 0.09385 1.00000
K10 K 0.76811 0.11301 0.90615 1.00000
In1 In 0.50840 0.09877 0.33153 1.00000
In2 In 0.49160 0.90123 0.66847 1.00000
In3 In 0.24531 0.26278 0.16317 1.00000
In4 In 0.75469 0.73722 0.83683 1.00000
In5 In 0.18739 0.43678 0.32414 1.00000
In6 In 0.81261 0.56322 0.67586 1.00000
P1 P 0.64174 0.06185 0.13354 1.00000
P2 P 0.35826 0.93815 0.86646 1.00000
P3 P 0.86104 0.09920 0.19870 1.00000
P4 P 0.13896 0.90080 0.80130 1.00000
P5 P 0.13070 0.57018 0.14521 1.00000
P6 P 0.86930 0.42982 0.85479 1.00000
P7 P 0.38222 0.60701 0.18686 1.00000
P8 P 0.61778 0.39299 0.81314 1.00000
P9 P 0.91522 0.43785 0.50534 1.00000
P10 P 0.08478 0.56215 0.49466 1.00000
P11 P 0.50176 0.93554 0.46371 1.00000
P12 P 0.49824 0.06446 0.53629 1.00000
Se1 Se 0.21894 0.24062 0.29975 1.00000
Se2 Se 0.78106 0.75938 0.70025 1.00000
Se3 Se 0.46478 0.99944 0.21193 1.00000
Se4 Se 0.53522 0.00056 0.78807 1.00000
Se5 Se 0.51704 0.20716 0.08230 1.00000
Se6 Se 0.48296 0.79284 0.91770 1.00000
Se7 Se 0.74139 0.95725 0.05556 1.00000
Se8 Se 0.25861 0.04275 0.94444 1.00000
Se9 Se 0.74127 0.21223 0.27354 1.00000
Se10 Se 0.25873 0.78777 0.72646 1.00000
Se11 Se 0.00273 0.17189 0.10881 1.00000
Se12 Se 0.99727 0.82811 0.89119 1.00000
Se13 Se 0.99304 0.96347 0.24682 1.00000
Se14 Se 0.00696 0.03653 0.75318 1.00000
Se15 Se 0.18005 0.43240 0.08099 1.00000
Se16 Se 0.81995 0.56760 0.91901 1.00000
Se17 Se 0.96047 0.54140 0.23941 1.00000
Se18 Se 0.03953 0.45860 0.76059 1.00000
Se19 Se 0.02032 0.68998 0.07359 1.00000
Se20 Se 0.97968 0.31002 0.92641 1.00000
Se21 Se 0.47942 0.46216 0.24424 1.00000
Se22 Se 0.52058 0.53784 0.75576 1.00000
Se23 Se 0.32042 0.73280 0.25440 1.00000
Se24 Se 0.67958 0.26720 0.74560 1.00000
Se25 Se 0.53530 0.63687 0.09292 1.00000
Se26 Se 0.46470 0.36313 0.90708 1.00000
Se27 Se 0.85205 0.41483 0.39506 1.00000
Se28 Se 0.14795 0.58517 0.60494 1.00000
Se29 Se 0.02589 0.30741 0.56617 1.00000
Se30 Se 0.97411 0.69259 0.43383 1.00000
Se31 Se 0.67934 0.52109 0.55639 1.00000
Se32 Se 0.32066 0.47891 0.44361 1.00000
Se33 Se 0.27859 0.97127 0.39560 1.00000
Se34 Se 0.72141 0.02873 0.60440 1.00000
Se35 Se 0.73112 0.93772 0.39215 1.00000
Se36 Se 0.26888 0.06228 0.60785 1.00000
Se37 Se 0.49730 0.80283 0.53673 1.00000
Se38 Se 0.50270 0.19717 0.46327 1.00000
