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PrSiF7

Alexandria ALEX

Alex-ID: agm024141144 · 空间群: P2_1 (#4)

基础信息

化学式
PrSiF7
Alex-ID
agm024141144
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
250.98
ų
晶胞参数 a
6.0127
Å
晶胞参数 b
5.3196
Å
晶胞参数 c
7.9994
Å
α 角
90.00
°
β 角
101.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrSiF7
Pr
2.00 · 11.1%
Si
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.9225
eV/atom
校正后总能量
-110.9058
eV
原始总能量
-110.9058
eV

电子结构

间接带隙
7.4511
eV
直接带隙
7.4572
eV
费米能级态密度
0.0000
总磁矩
0.2364
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

PrSiF7

计算时间

2025-01-02 09:57:46

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: agm024141144).

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 agm024141144
data_agm024141144
_cell_length_a     6.01271
_cell_length_b     5.31961
_cell_length_c     7.99936
_cell_angle_alpha  90.00000
_cell_angle_beta   101.20577
_cell_angle_gamma  90.00000
_cell_volume       250.98352
_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
  Pr1 Pr 0.32907 0.24156 0.30950 1.00000
  Pr2 Pr 0.67093 0.74156 0.69050 1.00000
  Si1 Si 0.19767 0.22686 0.78203 1.00000
  Si2 Si 0.80233 0.72686 0.21797 1.00000
  F1 F 0.39665 0.62329 0.45903 1.00000
  F2 F 0.60335 0.12329 0.54097 1.00000
  F3 F 0.00625 0.50273 0.21875 1.00000
  F4 F 0.99375 0.00273 0.78125 1.00000
  F5 F 0.23419 0.24226 0.99861 1.00000
  F6 F 0.76581 0.74226 0.00139 1.00000
  F7 F 0.00739 0.95597 0.23746 1.00000
  F8 F 0.99261 0.45597 0.76254 1.00000
  F9 F 0.60266 0.49206 0.19915 1.00000
  F10 F 0.39734 0.99206 0.80085 1.00000
  F11 F 0.40589 0.44731 0.78589 1.00000
  F12 F 0.59411 0.94731 0.21411 1.00000
  F13 F 0.15725 0.20629 0.56376 1.00000
  F14 F 0.84275 0.70629 0.43624 1.00000
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