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Ac3PS2

Alexandria ALEX

Alex-ID: agm036718015 · 空间群: C2/m (#12)

基础信息

化学式
Ac3PS2
Alex-ID
agm036718015
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
350.67
ų
晶胞参数 a
9.7230
Å
晶胞参数 b
9.7230
Å
晶胞参数 c
8.6954
Å
α 角
77.24
°
β 角
102.76
°
γ 角
154.02
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3PS2
Ac
6.00 · 50.0%
P
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-2.0980
eV/atom
校正后总能量
-77.1558
eV
原始总能量
-74.5019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0336
eV
费米能级态密度
5.4673
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_367_spg8

分解产物

Ac3PS2

计算时间

2025-02-06 09:39:55

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: agm036718015).

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 agm036718015
data_agm036718015
_cell_length_a     9.72301
_cell_length_b     9.72301
_cell_length_c     8.69538
_cell_angle_alpha  77.24036
_cell_angle_beta   102.75964
_cell_angle_gamma  154.02423
_cell_volume       350.67285
_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
  Ac1 Ac 0.33324 0.66676 0.41291 1.00000
  Ac2 Ac 0.66843 0.33157 0.08021 1.00000
  Ac3 Ac 0.66676 0.33324 0.58709 1.00000
  Ac4 Ac 0.00107 0.99893 0.75079 1.00000
  Ac5 Ac 0.99893 0.00107 0.24921 1.00000
  Ac6 Ac 0.33157 0.66843 0.91979 1.00000
  P1 P 0.83461 0.16539 0.16886 1.00000
  P2 P 0.16539 0.83461 0.83114 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.83316 0.16684 0.66581 1.00000
  S4 S 0.16684 0.83316 0.33419 1.00000
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