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Ca2Fe(PO6)2

Alexandria ALEX

Alex-ID: agm005244393 · 空间群: P-1 (#2)

基础信息

化学式
Ca2Fe(PO6)2
Alex-ID
agm005244393
元素数
4
位点数
17
空间群
P-1 (#2)
晶系
triclinic
体积
250.57
ų
晶胞参数 a
5.8847
Å
晶胞参数 b
6.5517
Å
晶胞参数 c
6.9502
Å
α 角
76.74
°
β 角
75.98
°
γ 角
79.20
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Fe(PO6)2
Ca
2.00 · 11.8%
Fe
1.00 · 5.9%
P
2.00 · 11.8%
O
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.4388
eV/atom
形成能
-2.0234
eV/atom
校正后总能量
-117.1828
eV
原始总能量
-106.0223
eV

电子结构

间接带隙
0.0709
eV
直接带隙
0.1263
eV
费米能级态密度
4.0461
总磁矩
8.0292
μB

其他信息

原型 ID

AB2C2D12_19_spg2

分解产物

Ca9Fe(PO4)7 CaO10 FePO6 Fe2O3

计算时间

2023-05-07 14:05:06.250585

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: agm005244393).

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 agm005244393
data_agm005244393
_cell_length_a     5.88475
_cell_length_b     6.55169
_cell_length_c     6.95017
_cell_angle_alpha  76.73928
_cell_angle_beta   75.97788
_cell_angle_gamma  79.20412
_cell_volume       250.57339
_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 0.35331 0.30796 0.21752 1.00000
  Ca2 Ca 0.64669 0.69204 0.78248 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.19974 0.42048 0.73224 1.00000
  P2 P 0.80026 0.57952 0.26776 1.00000
  O1 O 0.93874 0.36083 0.33218 1.00000
  O2 O 0.06126 0.63917 0.66782 1.00000
  O3 O 0.32491 0.31580 0.55246 1.00000
  O4 O 0.67509 0.68420 0.44754 1.00000
  O5 O 0.99030 0.29035 0.86526 1.00000
  O6 O 0.00970 0.70965 0.13474 1.00000
  O7 O 0.37198 0.43516 0.86209 1.00000
  O8 O 0.62802 0.56484 0.13791 1.00000
  O9 O 0.71409 0.07138 0.15360 1.00000
  O10 O 0.28591 0.92862 0.84640 1.00000
  O11 O 0.77995 0.98133 0.86545 1.00000
  O12 O 0.22005 0.01867 0.13455 1.00000
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