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Pm6B2SI3

Alexandria ALEX

Alex-ID: agm004635486 · 空间群: C2/m (#12)

基础信息

化学式
Pm6B2SI3
Alex-ID
agm004635486
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
329.61
ų
晶胞参数 a
7.0312
Å
晶胞参数 b
7.0312
Å
晶胞参数 c
8.0481
Å
α 角
98.37
°
β 角
98.37
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6B2SI3
Pm
6.00 · 50.0%
B
2.00 · 16.7%
S
1.00 · 8.3%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0407
eV/atom
形成能
-1.0052
eV/atom
校正后总能量
-62.6983
eV
原始总能量
-62.0348
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
5.8709
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Pm2SI2 Pm Pm4BI5 PmB4

计算时间

2022-06-26 11:06:16.468752

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: agm004635486).

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 agm004635486
data_agm004635486
_cell_length_a     7.03123
_cell_length_b     7.03123
_cell_length_c     8.04806
_cell_angle_alpha  98.37275
_cell_angle_beta   98.37275
_cell_angle_gamma  120.00706
_cell_volume       329.61348
_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 0.93910 0.58824 0.81736 1.00000
  Pm2 Pm 0.70979 0.70979 0.18198 1.00000
  Pm3 Pm 0.06090 0.41176 0.18264 1.00000
  Pm4 Pm 0.58824 0.93910 0.81736 1.00000
  Pm5 Pm 0.29021 0.29021 0.81802 1.00000
  Pm6 Pm 0.41176 0.06090 0.18264 1.00000
  B1 B 0.33334 0.66666 0.00000 1.00000
  B2 B 0.66666 0.33334 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16492 0.83508 0.50000 1.00000
  I2 I 0.83508 0.16492 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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