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Ac2AsP

Alexandria ALEX

Alex-ID: agm005674944 · 空间群: I4_1/amd (#141)

基础信息

化学式
Ac2AsP
Alex-ID
agm005674944
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
257.90
ų
晶胞参数 a
6.3663
Å
晶胞参数 b
6.3663
Å
晶胞参数 c
7.7946
Å
α 角
114.10
°
β 角
114.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2AsP
Ac
4.00 · 50.0%
As
2.00 · 25.0%
P
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-1.4725
eV/atom
校正后总能量
-48.3324
eV
原始总能量
-48.3324
eV

电子结构

间接带隙
0.0323
eV
直接带隙
0.0323
eV
费米能级态密度
1.0720
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_56_spg141

分解产物

AcAs AcP

计算时间

2023-07-13 07:40:44.458406

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: agm005674944).

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 agm005674944
data_agm005674944
_cell_length_a     6.36629
_cell_length_b     6.36629
_cell_length_c     7.79461
_cell_angle_alpha  114.10300
_cell_angle_beta   114.10300
_cell_angle_gamma  89.99999
_cell_volume       257.90076
_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 0.75349 0.75349 0.50697 1.00000
  Ac2 Ac 0.50349 0.00349 0.00697 1.00000
  Ac3 Ac 0.24651 0.24651 0.49303 1.00000
  Ac4 Ac 0.99651 0.49651 0.99303 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  P1 P 0.75000 0.25000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
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