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PmCBr

Alexandria ALEX

Alex-ID: agm005666089 · 空间群: C2/m (#12)

基础信息

化学式
PmCBr
Alex-ID
agm005666089
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
157.26
ų
晶胞参数 a
3.9404
Å
晶胞参数 b
4.1532
Å
晶胞参数 c
10.9418
Å
α 角
93.51
°
β 角
89.89
°
γ 角
118.32
°

组成

元素组成(原子分数)
组成信息
化学式
PmCBr
Pm
2.00 · 33.3%
C
2.00 · 33.3%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0600
eV/atom
校正后总能量
-37.6548
eV
原始总能量
-37.6548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0586
eV
费米能级态密度
2.0774
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_180_spg12

分解产物

PmCBr

计算时间

2023-06-17 02:37:27.429744

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: agm005666089).

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 agm005666089
data_agm005666089
_cell_length_a     3.94040
_cell_length_b     4.15317
_cell_length_c     10.94181
_cell_angle_alpha  93.51489
_cell_angle_beta   89.88748
_cell_angle_gamma  118.31856
_cell_volume       157.26316
_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 0.85698 0.71246 0.86402 1.00000
  Pm2 Pm 0.14302 0.28754 0.13598 1.00000
  C1 C 0.42543 0.85120 0.03134 1.00000
  C2 C 0.57457 0.14880 0.96866 1.00000
  Br1 Br 0.81782 0.63905 0.31107 1.00000
  Br2 Br 0.18218 0.36095 0.68893 1.00000
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