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Ca4MgF10

Alexandria ALEX

Alex-ID: agm005995993 · 空间群: I4/m (#87)

基础信息

化学式
Ca4MgF10
Alex-ID
agm005995993
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
198.21
ų
晶胞参数 a
5.4116
Å
晶胞参数 b
6.6293
Å
晶胞参数 c
6.6293
Å
α 角
80.41
°
β 角
65.91
°
γ 角
65.91
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4MgF10
Ca
4.00 · 26.7%
Mg
1.00 · 6.7%
F
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0536
eV/atom
形成能
-4.1119
eV/atom
校正后总能量
-85.4868
eV
原始总能量
-85.4868
eV

电子结构

间接带隙
6.7837
eV
直接带隙
6.9742
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

MgF2 CaF2

计算时间

2023-08-08 03:49:46.299301

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: agm005995993).

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 agm005995993
data_agm005995993
_cell_length_a     5.41157
_cell_length_b     6.62934
_cell_length_c     6.62934
_cell_angle_alpha  80.41046
_cell_angle_beta   65.91114
_cell_angle_gamma  65.91114
_cell_volume       198.20895
_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 0.39908 0.80373 0.39810 1.00000
  Ca2 Ca 0.79719 0.60190 0.80373 1.00000
  Ca3 Ca 0.20281 0.39810 0.19627 1.00000
  Ca4 Ca 0.60092 0.19627 0.60190 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.66374 0.28833 0.90561 1.00000
  F3 F 0.04792 0.09439 0.28833 1.00000
  F4 F 0.43065 0.90561 0.71167 1.00000
  F5 F 0.85769 0.71167 0.09439 1.00000
  F6 F 0.33626 0.71167 0.09439 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.14231 0.28833 0.90561 1.00000
  F9 F 0.56935 0.09439 0.28833 1.00000
  F10 F 0.95208 0.90561 0.71167 1.00000
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