Ac3P2S

Alexandria ALEX

Alex-ID: agm040404833 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac3P2S

Alex-ID

agm040404833

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

362.43

Å³

晶胞参数 a

7.6335

晶胞参数 b

7.6335

晶胞参数 c

7.6191

α 角

80.40

β 角

99.60

γ 角

59.99

组成

元素组成（原子分数）

组成信息

化学式

Ac3P2S

6.00 · 50.0%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8238

eV/atom

校正后总能量

-76.4306

原始总能量

-75.1037

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

2.2066

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1210_spg12

分解产物

Ac3P2S

计算时间

2024-11-30 13:21:06.128051

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: agm040404833).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040404833
data_agm040404833
_cell_length_a     7.63348
_cell_length_b     7.63348
_cell_length_c     7.61907
_cell_angle_alpha  80.40079
_cell_angle_beta   99.59921
_cell_angle_gamma  59.99025
_cell_volume       362.42783
_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 0.41473 0.91518 0.25438 1.00000
  Ac2 Ac 0.24532 0.75468 0.74606 1.00000
  Ac3 Ac 0.58527 0.08482 0.74562 1.00000
  Ac4 Ac 0.08482 0.58527 0.25438 1.00000
  Ac5 Ac 0.75468 0.24532 0.25394 1.00000
  Ac6 Ac 0.91518 0.41473 0.74562 1.00000
  P1 P 0.16712 0.16712 0.50000 1.00000
  P2 P 0.83288 0.83288 0.50000 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  P4 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33344 0.33344 0.00000 1.00000
  S2 S 0.66656 0.66656 0.00000 1.00000

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