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CrPd2F8

Alexandria ALEX

Alex-ID: agm005997634 · 空间群: C2/m (#12)

基础信息

化学式
CrPd2F8
Alex-ID
agm005997634
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
135.68
ų
晶胞参数 a
4.1584
Å
晶胞参数 b
6.9705
Å
晶胞参数 c
5.8925
Å
α 角
126.24
°
β 角
82.00
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
CrPd2F8
Cr
1.00 · 9.1%
Pd
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1399
eV/atom
形成能
-1.9406
eV/atom
校正后总能量
-52.7200
eV
原始总能量
-50.7070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
1.8525
总磁矩
2.8771
μB

其他信息

原型 ID

AB2C8_545_spg12

分解产物

PdF2 CrF3 PdF3

计算时间

2023-10-15 11:52:42.210092

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: agm005997634).

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 agm005997634
data_agm005997634
_cell_length_a     4.15837
_cell_length_b     6.97048
_cell_length_c     5.89254
_cell_angle_alpha  126.24339
_cell_angle_beta   82.00480
_cell_angle_gamma  89.98060
_cell_volume       135.68267
_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 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.14293 0.36840 0.73667 1.00000
  Pd2 Pd 0.85707 0.63160 0.26331 1.00000
  F1 F 0.35133 0.63521 0.26886 1.00000
  F2 F 0.64867 0.36479 0.73111 1.00000
  F3 F 0.81578 0.91218 0.25363 1.00000
  F4 F 0.30512 0.13181 0.26348 1.00000
  F5 F 0.18453 0.65853 0.74614 1.00000
  F6 F 0.18421 0.08782 0.74636 1.00000
  F7 F 0.69488 0.86818 0.73651 1.00000
  F8 F 0.81547 0.34147 0.25386 1.00000
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