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CaMgPO4F

Alexandria ALEX

Alex-ID: agm003220153 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CaMgPO4F
Alex-ID
agm003220153
元素数
5
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
189.09
ų
晶胞参数 a
5.5046
Å
晶胞参数 b
5.5046
Å
晶胞参数 c
7.0406
Å
α 角
76.73
°
β 角
76.73
°
γ 角
106.35
°

组成

元素组成（原子分数）
组成信息
化学式
CaMgPO4F
Ca
2.00 · 12.5%
Mg
2.00 · 12.5%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-3.3759
eV/atom
校正后总能量
-114.5344
eV
原始总能量
-108.9160
eV

电子结构

间接带隙
5.5735
eV
直接带隙
5.5735
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE4_9_spg9

分解产物

Mg2PO4F Ca5P3O12F MgF2

计算时间

2021-12-06 14:34:06.561439

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: agm003220153).

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 agm003220153
data_agm003220153
_cell_length_a     5.50457
_cell_length_b     5.50457
_cell_length_c     7.04055
_cell_angle_alpha  76.72763
_cell_angle_beta   76.72763
_cell_angle_gamma  106.34842
_cell_volume       189.09404
_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 0.66287 0.33713 0.75000 1.00000
  Ca2 Ca 0.33713 0.66287 0.25000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  P1 P 0.32123 0.67877 0.75000 1.00000
  P2 P 0.67877 0.32123 0.25000 1.00000
  O1 O 0.59881 0.74181 0.59267 1.00000
  O2 O 0.40119 0.25819 0.40733 1.00000
  O3 O 0.25819 0.40119 0.90733 1.00000
  O4 O 0.74181 0.59881 0.09267 1.00000
  O5 O 0.32742 0.88753 0.86822 1.00000
  O6 O 0.67258 0.11247 0.13178 1.00000
  O7 O 0.11247 0.67258 0.63178 1.00000
  O8 O 0.88753 0.32742 0.36822 1.00000
  F1 F 0.91602 0.08398 0.75000 1.00000
  F2 F 0.08398 0.91602 0.25000 1.00000
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