K10P4PtS16
Alexandria ALEXAlex-ID: agm021008218 · 空间群: P4_2/mmc (#131)
基础信息
化学式
K10P4PtS16
Alex-ID
agm021008218
元素数
4
位点数
62
空间群
P4_2/mmc (#131)
晶系
tetragonal
体积
1,764.30
ų
晶胞参数 a
12.9738
Å
晶胞参数 b
12.9738
Å
晶胞参数 c
10.4819
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
K10P4PtS16
K
20.00 · 32.3%
P
8.00 · 12.9%
Pt
2.00 · 3.2%
S
32.00 · 51.6%
能量与稳定性
凸包上方能量
0.0006
eV/atom
形成能
-1.2687
eV/atom
校正后总能量
-288.2389
eV
原始总能量
-267.0082
eV
电子结构
间接带隙
2.1489
eV
直接带隙
2.1489
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB4C10D16_1_spg131
分解产物
K4P2PtS8 K3PS4
计算时间
2025-02-22 01:27:15
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: agm021008218).
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 agm021008218
data_agm021008218
_cell_length_a 12.97377
_cell_length_b 12.97377
_cell_length_c 10.48189
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1764.29831
_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 0.64161 0.50000 0.50000 1.00000
K2 K 0.35839 0.50000 0.50000 1.00000
K3 K 0.50000 0.64161 0.00000 1.00000
K4 K 0.50000 0.35839 0.00000 1.00000
K5 K 0.50000 0.00000 0.68839 1.00000
K6 K 0.50000 0.00000 0.31161 1.00000
K7 K 0.00000 0.50000 0.81161 1.00000
K8 K 0.00000 0.50000 0.18839 1.00000
K9 K 0.73998 0.73998 0.75000 1.00000
K10 K 0.26002 0.26002 0.75000 1.00000
K11 K 0.26002 0.73998 0.25000 1.00000
K12 K 0.73998 0.26002 0.25000 1.00000
K13 K 0.26002 0.73998 0.75000 1.00000
K14 K 0.73998 0.26002 0.75000 1.00000
K15 K 0.26002 0.26002 0.25000 1.00000
K16 K 0.73998 0.73998 0.25000 1.00000
K17 K 0.84488 0.00000 0.50000 1.00000
K18 K 0.15512 0.00000 0.50000 1.00000
K19 K 0.00000 0.84488 0.00000 1.00000
K20 K 0.00000 0.15512 0.00000 1.00000
P1 P 0.00000 0.74598 0.50000 1.00000
P2 P 0.00000 0.25402 0.50000 1.00000
P3 P 0.25402 0.00000 0.00000 1.00000
P4 P 0.74598 0.00000 0.00000 1.00000
P5 P 0.50000 0.75910 0.50000 1.00000
P6 P 0.50000 0.24090 0.50000 1.00000
P7 P 0.24090 0.50000 0.00000 1.00000
P8 P 0.75910 0.50000 0.00000 1.00000
Pt1 Pt 0.00000 0.50000 0.50000 1.00000
Pt2 Pt 0.50000 0.00000 0.00000 1.00000
S1 S 0.88023 0.63462 0.50000 1.00000
S2 S 0.11977 0.36538 0.50000 1.00000
S3 S 0.11977 0.63462 0.50000 1.00000
S4 S 0.88023 0.36538 0.50000 1.00000
S5 S 0.36538 0.88023 0.00000 1.00000
S6 S 0.63462 0.11977 0.00000 1.00000
S7 S 0.36538 0.11977 0.00000 1.00000
S8 S 0.63462 0.88023 0.00000 1.00000
S9 S 0.00000 0.83302 0.65865 1.00000
S10 S 0.00000 0.16698 0.65865 1.00000
S11 S 0.00000 0.83302 0.34135 1.00000
S12 S 0.00000 0.16698 0.34135 1.00000
S13 S 0.16698 0.00000 0.84135 1.00000
S14 S 0.83302 0.00000 0.84135 1.00000
S15 S 0.16698 0.00000 0.15865 1.00000
S16 S 0.83302 0.00000 0.15865 1.00000
S17 S 0.63083 0.85086 0.50000 1.00000
S18 S 0.36917 0.14914 0.50000 1.00000
S19 S 0.36917 0.85086 0.50000 1.00000
S20 S 0.63083 0.14914 0.50000 1.00000
S21 S 0.14914 0.63083 0.00000 1.00000
S22 S 0.85086 0.36917 0.00000 1.00000
S23 S 0.14914 0.36917 0.00000 1.00000
S24 S 0.85086 0.63083 0.00000 1.00000
S25 S 0.50000 0.66837 0.65992 1.00000
S26 S 0.50000 0.33163 0.65992 1.00000
S27 S 0.50000 0.66837 0.34008 1.00000
S28 S 0.50000 0.33163 0.34008 1.00000
S29 S 0.33163 0.50000 0.84008 1.00000
S30 S 0.66837 0.50000 0.84008 1.00000
S31 S 0.33163 0.50000 0.15992 1.00000
S32 S 0.66837 0.50000 0.15992 1.00000
