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PmSb2F8

Alexandria ALEX

Alex-ID: agm005997766 · 空间群: C2/m (#12)

基础信息

化学式
PmSb2F8
Alex-ID
agm005997766
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
195.85
ų
晶胞参数 a
5.0092
Å
晶胞参数 b
7.2849
Å
晶胞参数 c
7.2620
Å
α 角
131.89
°
β 角
96.15
°
γ 角
83.58
°

组成

元素组成(原子分数)
组成信息
化学式
PmSb2F8
Sb
2.00 · 18.2%
F
8.00 · 72.7%
Pm
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1825
eV/atom
形成能
-3.0859
eV/atom
校正后总能量
-58.3046
eV
原始总能量
-58.3046
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
2.0854
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_582_spg12

分解产物

SbF3 Sb PmF3

计算时间

2023-10-17 07:26:01.706638

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: agm005997766).

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 agm005997766
data_agm005997766
_cell_length_a     5.00920
_cell_length_b     7.28493
_cell_length_c     7.26196
_cell_angle_alpha  131.88811
_cell_angle_beta   96.14859
_cell_angle_gamma  83.57842
_cell_volume       195.85373
_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
  Sb1 Sb 0.33859 0.28071 0.72011 1.00000
  Sb2 Sb 0.66141 0.71929 0.27987 1.00000
  F1 F 0.05413 0.72002 0.27666 1.00000
  F2 F 0.94587 0.27998 0.72329 1.00000
  F3 F 0.70324 0.88424 0.11664 1.00000
  F4 F 0.22952 0.18401 0.36930 1.00000
  F5 F 0.23089 0.63053 0.81528 1.00000
  F6 F 0.29676 0.11576 0.88335 1.00000
  F7 F 0.77048 0.81599 0.63069 1.00000
  F8 F 0.76911 0.36947 0.18472 1.00000
  Pm1 Pm 0.00000 0.00000 0.99999 1.00000
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