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Pm3As2Br

Alexandria ALEX

Alex-ID: agm005754336 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pm3As2Br
Alex-ID
agm005754336
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
384.56
ų
晶胞参数 a
4.2470
Å
晶胞参数 b
7.9641
Å
晶胞参数 c
11.7968
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.46
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3As2Br
Pm
6.00 · 50.0%
As
4.00 · 33.3%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3635
eV/atom
形成能
-1.1437
eV/atom
校正后总能量
-64.1719
eV
原始总能量
-64.1719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
7.3373
总磁矩
2.7304
μB

其他信息

原型 ID

AB2C3_1467_spg63

分解产物

Pm6As5Br Pm2AsBr2 Pm

计算时间

2023-08-07 04:46:35.485688

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: agm005754336).

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 agm005754336
data_agm005754336
_cell_length_a     4.24699
_cell_length_b     7.96405
_cell_length_c     11.79679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.46414
_cell_volume       384.56109
_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 0.63111 0.26221 0.00907 1.00000
  Pm2 Pm 0.98937 0.97875 0.75000 1.00000
  Pm3 Pm 0.63111 0.26221 0.49093 1.00000
  Pm4 Pm 0.01063 0.02125 0.25000 1.00000
  Pm5 Pm 0.36890 0.73779 0.99093 1.00000
  Pm6 Pm 0.36889 0.73779 0.50907 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.64170 0.28341 0.25000 1.00000
  As4 As 0.35830 0.71659 0.75000 1.00000
  Br1 Br 0.36128 0.72256 0.25000 1.00000
  Br2 Br 0.63872 0.27744 0.75000 1.00000
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