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Pm2CrF8

Alexandria ALEX

Alex-ID: agm005881981 · 空间群: P-1 (#2)

基础信息

化学式
Pm2CrF8
Alex-ID
agm005881981
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
163.17
ų
晶胞参数 a
3.6289
Å
晶胞参数 b
5.6587
Å
晶胞参数 c
8.1652
Å
α 角
92.03
°
β 角
102.30
°
γ 角
94.15
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2CrF8
Cr
1.00 · 9.1%
F
8.00 · 72.7%
Pm
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1061
eV/atom
形成能
-3.9167
eV/atom
校正后总能量
-73.5728
eV
原始总能量
-71.5598
eV

电子结构

间接带隙
3.0890
eV
直接带隙
3.1649
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C8_523_spg12

分解产物

CrF2 PmF3

计算时间

2023-10-15 12:17:43.219846

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: agm005881981).

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 agm005881981
data_agm005881981
_cell_length_a     3.62889
_cell_length_b     5.65866
_cell_length_c     8.16523
_cell_angle_alpha  92.02992
_cell_angle_beta   102.29612
_cell_angle_gamma  94.14568
_cell_volume       163.17318
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  F1 F 0.59810 0.43549 0.21165 1.00000
  F2 F 0.32483 0.07497 0.74838 1.00000
  F3 F 0.22700 0.32105 0.48618 1.00000
  F4 F 0.06295 0.77057 0.03013 1.00000
  F5 F 0.77300 0.67895 0.51382 1.00000
  F6 F 0.67517 0.92503 0.25162 1.00000
  F7 F 0.40190 0.56451 0.78835 1.00000
  F8 F 0.93705 0.22943 0.96987 1.00000
  Pm1 Pm 0.16694 0.64653 0.30539 1.00000
  Pm2 Pm 0.83306 0.35347 0.69461 1.00000
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