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CaMnF5

Alexandria ALEX

Alex-ID: agm005236609 · 空间群: C2/c (#15)

基础信息

化学式
CaMnF5
Alex-ID
agm005236609
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
211.79
ų
晶胞参数 a
5.5953
Å
晶胞参数 b
5.5953
Å
晶胞参数 c
7.9835
Å
α 角
68.95
°
β 角
68.95
°
γ 角
70.70
°

组成

元素组成(原子分数)
组成信息
化学式
CaMnF5
Ca
2.00 · 14.3%
Mn
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.4264
eV/atom
校正后总能量
-84.5177
eV
原始总能量
-81.1560
eV

电子结构

间接带隙
1.3386
eV
直接带隙
1.4318
eV
费米能级态密度
-0.0006
总磁矩
8.0000
μB

其他信息

原型 ID

ABC5_5_spg15

分解产物

CaMnF5

计算时间

2023-05-06 15:11:04.554119

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: agm005236609).

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 agm005236609
data_agm005236609
_cell_length_a     5.59530
_cell_length_b     5.59530
_cell_length_c     7.98349
_cell_angle_alpha  68.94942
_cell_angle_beta   68.94942
_cell_angle_gamma  70.70163
_cell_volume       211.79088
_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 0.45619 0.54381 0.75000 1.00000
  Ca2 Ca 0.54381 0.45619 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.90205 0.09795 0.25000 1.00000
  F2 F 0.09795 0.90205 0.75000 1.00000
  F3 F 0.24266 0.21029 0.38300 1.00000
  F4 F 0.78971 0.75734 0.11700 1.00000
  F5 F 0.30739 0.71314 0.03308 1.00000
  F6 F 0.28686 0.69261 0.46692 1.00000
  F7 F 0.69261 0.28686 0.96692 1.00000
  F8 F 0.71314 0.30739 0.53308 1.00000
  F9 F 0.21029 0.24266 0.88300 1.00000
  F10 F 0.75734 0.78971 0.61700 1.00000
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