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CaCr6(OF)4

Alexandria ALEX

Alex-ID: agm005238052 · 空间群: P1 (#1)

基础信息

化学式
CaCr6(OF)4
Alex-ID
agm005238052
元素数
4
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
221.81
ų
晶胞参数 a
5.6456
Å
晶胞参数 b
5.9068
Å
晶胞参数 c
6.7192
Å
α 角
93.80
°
β 角
87.25
°
γ 角
83.53
°

组成

元素组成(原子分数)
组成信息
化学式
CaCr6(OF)4
Ca
1.00 · 6.7%
Cr
6.00 · 40.0%
O
4.00 · 26.7%
F
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.3237
eV/atom
形成能
-2.1383
eV/atom
校正后总能量
-117.3323
eV
原始总能量
-102.4452
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
1.7560
总磁矩
25.7440
μB

其他信息

原型 ID

AB4C4D6_22_spg1

分解产物

CaCrF4 Cr2O3 Cr

计算时间

2023-05-07 00:59:35.561274

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: agm005238052).

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 agm005238052
data_agm005238052
_cell_length_a     5.64565
_cell_length_b     5.90682
_cell_length_c     6.71920
_cell_angle_alpha  93.79853
_cell_angle_beta   87.25059
_cell_angle_gamma  83.52815
_cell_volume       221.80596
_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
  Ca1 Ca 0.79301 0.95452 0.66098 1.00000
  Cr1 Cr 0.47510 0.05061 0.25323 1.00000
  Cr2 Cr 0.01847 0.00970 0.05165 1.00000
  Cr3 Cr 0.77977 0.48982 0.89007 1.00000
  Cr4 Cr 0.74659 0.49154 0.39008 1.00000
  Cr5 Cr 0.28095 0.50563 0.63944 1.00000
  Cr6 Cr 0.23095 0.52219 0.13031 1.00000
  O1 O 0.60003 0.64063 0.65967 1.00000
  O2 O 0.93951 0.34686 0.13372 1.00000
  O3 O 0.06468 0.69027 0.88952 1.00000
  O4 O 0.42287 0.37223 0.35879 1.00000
  F1 F 0.00294 0.72744 0.41532 1.00000
  F2 F 0.50360 0.73006 0.12142 1.00000
  F3 F 0.55952 0.22598 0.86459 1.00000
  F4 F 0.02250 0.26335 0.62120 1.00000
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