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Pm4SiAs2Cl

Alexandria ALEX

Alex-ID: agm004850554 · 空间群: P2/m (#10)

基础信息

化学式
Pm4SiAs2Cl
Alex-ID
agm004850554
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
211.44
ų
晶胞参数 a
4.2229
Å
晶胞参数 b
7.2713
Å
晶胞参数 c
7.2911
Å
α 角
70.81
°
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
Pm4SiAs2Cl
Pm
4.00 · 50.0%
Si
1.00 · 12.5%
As
2.00 · 25.0%
Cl
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-1.4410
eV/atom
校正后总能量
-46.5065
eV
原始总能量
-46.5065
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.1173
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pm6As5Cl Pm3Si2 Pm3SiCl3 PmSi

计算时间

2022-07-20 20:02:10.154712

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: agm004850554).

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 agm004850554
data_agm004850554
_cell_length_a     4.22287
_cell_length_b     7.27131
_cell_length_c     7.29105
_cell_angle_alpha  70.81008
_cell_angle_beta   89.99984
_cell_angle_gamma  89.99982
_cell_volume       211.43761
_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
  Pm1 Pm 0.00000 0.76054 0.73482 1.00000
  Pm2 Pm 1.00000 0.23946 0.26518 1.00000
  Pm3 Pm 0.50000 0.75068 0.25617 1.00000
  Pm4 Pm 0.50000 0.24932 0.74383 1.00000
  Si1 Si 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.00000 1.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 1.00000 1.00000
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