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Cs10P4AuS16

Alexandria ALEX

Alex-ID: agm021019579 · 空间群: P4_2/mmc (#131)

Alexandria Database API

基础信息

化学式
Cs10P4AuS16
Alex-ID
agm021019579
元素数
4
位点数
62
空间群
P4_2/mmc (#131)
晶系
tetragonal
体积
2,169.56
ų
晶胞参数 a
13.7613
Å
晶胞参数 b
13.7613
Å
晶胞参数 c
11.4566
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
Cs10P4AuS16
Cs
20.00 · 32.3%
P
8.00 · 12.9%
Au
2.00 · 3.2%
S
32.00 · 51.6%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-1.2646
eV/atom
校正后总能量
-277.4475
eV
原始总能量
-256.2168
eV

电子结构

间接带隙
0.2408
eV
直接带隙
0.2408
eV
费米能级态密度
4.0513
总磁矩
2.0435
μB

其他信息

原型 ID

AB4C10D16_1_spg131

分解产物

Cs4P2S9 Cs3PS4 Cs2PAuS4 CsPS3

计算时间

2025-01-21 20:27:33

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: agm021019579).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm021019579
data_agm021019579
_cell_length_a     13.76126
_cell_length_b     13.76126
_cell_length_c     11.45658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2169.55950
_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
  Cs1 Cs 0.85042 0.00000 0.50000 1.00000
  Cs2 Cs 0.14958 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.85042 0.00000 1.00000
  Cs4 Cs 0.00000 0.14958 0.00000 1.00000
  Cs5 Cs 0.00000 0.50000 0.69358 1.00000
  Cs6 Cs 0.00000 0.50000 0.30642 1.00000
  Cs7 Cs 0.50000 0.00000 0.80642 1.00000
  Cs8 Cs 0.50000 0.00000 0.19358 1.00000
  Cs9 Cs 0.75795 0.75795 0.75000 1.00000
  Cs10 Cs 0.24205 0.24205 0.75000 1.00000
  Cs11 Cs 0.24205 0.75795 0.25000 1.00000
  Cs12 Cs 0.75795 0.24205 0.25000 1.00000
  Cs13 Cs 0.24205 0.75795 0.75000 1.00000
  Cs14 Cs 0.75795 0.24205 0.75000 1.00000
  Cs15 Cs 0.24205 0.24205 0.25000 1.00000
  Cs16 Cs 0.75795 0.75795 0.25000 1.00000
  Cs17 Cs 0.66110 0.50000 0.50000 1.00000
  Cs18 Cs 0.33890 0.50000 0.50000 1.00000
  Cs19 Cs 0.50000 0.66110 0.00000 1.00000
  Cs20 Cs 0.50000 0.33890 0.00000 1.00000
  P1 P 0.50000 0.76095 0.50000 1.00000
  P2 P 0.50000 0.23905 0.50000 1.00000
  P3 P 0.23905 0.50000 0.00000 1.00000
  P4 P 0.76095 0.50000 0.00000 1.00000
  P5 P 0.00000 0.74023 0.50000 1.00000
  P6 P 0.00000 0.25977 0.50000 1.00000
  P7 P 0.25977 0.00000 0.00000 1.00000
  P8 P 0.74023 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  S1 S 0.61616 0.86130 0.50000 1.00000
  S2 S 0.38384 0.13870 0.50000 1.00000
  S3 S 0.38384 0.86130 0.50000 1.00000
  S4 S 0.61616 0.13870 0.50000 1.00000
  S5 S 0.13870 0.61616 0.00000 1.00000
  S6 S 0.86130 0.38384 0.00000 1.00000
  S7 S 0.13870 0.38384 0.00000 1.00000
  S8 S 0.86130 0.61616 0.00000 1.00000
  S9 S 0.50000 0.67915 0.64658 1.00000
  S10 S 0.50000 0.32085 0.64658 1.00000
  S11 S 0.50000 0.67915 0.35342 1.00000
  S12 S 0.50000 0.32085 0.35342 1.00000
  S13 S 0.32085 0.50000 0.85342 1.00000
  S14 S 0.67915 0.50000 0.85342 1.00000
  S15 S 0.32085 0.50000 0.14658 1.00000
  S16 S 0.67915 0.50000 0.14658 1.00000
  S17 S 0.87648 0.65390 0.50000 1.00000
  S18 S 0.12352 0.34610 0.50000 1.00000
  S19 S 0.12352 0.65390 0.50000 1.00000
  S20 S 0.87648 0.34610 0.50000 1.00000
  S21 S 0.34610 0.87648 0.00000 1.00000
  S22 S 0.65390 0.12352 0.00000 1.00000
  S23 S 0.34610 0.12352 0.00000 1.00000
  S24 S 0.65390 0.87648 0.00000 1.00000
  S25 S 0.00000 0.82518 0.64767 1.00000
  S26 S 0.00000 0.17482 0.64767 1.00000
  S27 S 0.00000 0.82518 0.35233 1.00000
  S28 S 0.00000 0.17482 0.35233 1.00000
  S29 S 0.17482 0.00000 0.85233 1.00000
  S30 S 0.82518 0.00000 0.85233 1.00000
  S31 S 0.17482 0.00000 0.14767 1.00000
  S32 S 0.82518 0.00000 0.14767 1.00000
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