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Cr3NiF12

Alexandria ALEX

Alex-ID: agm075785502 · 空间群: P-1 (#2)

基础信息

化学式
Cr3NiF12
Alex-ID
agm075785502
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
202.21
ų
晶胞参数 a
5.1087
Å
晶胞参数 b
5.3803
Å
晶胞参数 c
7.3763
Å
α 角
94.18
°
β 角
90.28
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3NiF12
Cr
3.00 · 18.8%
Ni
1.00 · 6.3%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-2.7452
eV/atom
校正后总能量
-95.6240
eV
原始总能量
-87.4210
eV

电子结构

间接带隙
0.5058
eV
直接带隙
0.5363
eV
费米能级态密度
-0.2488
总磁矩
10.0000
μB

其他信息

原型 ID

AB3C12_6_spg1

分解产物

CrNiF6 CrF3

计算时间

2025-01-14 13:06:22

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: agm075785502).

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 agm075785502
data_agm075785502
_cell_length_a     5.10869
_cell_length_b     5.38033
_cell_length_c     7.37626
_cell_angle_alpha  94.17684
_cell_angle_beta   90.28102
_cell_angle_gamma  89.99221
_cell_volume       202.20600
_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
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  F1 F 0.38455 0.99942 0.24757 1.00000
  F2 F 0.87777 0.49951 0.74587 1.00000
  F3 F 0.12223 0.50049 0.25413 1.00000
  F4 F 0.61545 0.00058 0.75243 1.00000
  F5 F 0.69336 0.31057 0.06093 1.00000
  F6 F 0.17822 0.79197 0.55735 1.00000
  F7 F 0.82178 0.20803 0.44265 1.00000
  F8 F 0.30664 0.68943 0.93907 1.00000
  F9 F 0.70941 0.67895 0.44016 1.00000
  F10 F 0.81015 0.80711 0.06019 1.00000
  F11 F 0.18985 0.19289 0.93981 1.00000
  F12 F 0.29059 0.32105 0.55984 1.00000
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