CaFe2(PO5)2

Alexandria ALEX

Alex-ID: agm005289631 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

CaFe2(PO5)2

Alex-ID

agm005289631

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

339.69

Å³

晶胞参数 a

9.8146

晶胞参数 b

8.6285

晶胞参数 c

6.9762

α 角

77.14

β 角

58.99

γ 角

43.87

组成

元素组成（原子分数）

组成信息

化学式

CaFe2(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.1287

eV/atom

形成能

-2.3732

eV/atom

校正后总能量

-229.8543

原始总能量

-204.8765

电子结构

间接带隙

0.0533

直接带隙

0.1638

费米能级态密度

6.5353

总磁矩

15.9813

μB

其他信息

原型 ID

AB2C2D10_5_spg70

分解产物

Ca9Fe(PO4)7 CaFe2P2O9 FePO6 Fe2O3

计算时间

2023-05-14 05:35:29.464334

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: agm005289631).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005289631
data_agm005289631
_cell_length_a     9.81464
_cell_length_b     8.62854
_cell_length_c     6.97616
_cell_angle_alpha  77.14158
_cell_angle_beta   58.99296
_cell_angle_gamma  43.86546
_cell_volume       339.69375
_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 0.25000 0.25000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.62500 0.62500 0.12500 1.00000
  Fe2 Fe 0.62500 0.12500 0.62500 1.00000
  Fe3 Fe 0.62500 0.62500 0.62500 1.00000
  Fe4 Fe 0.12500 0.62500 0.62500 1.00000
  P1 P 0.79268 0.79268 0.20732 1.00000
  P2 P 0.45732 0.45732 0.04268 1.00000
  P3 P 0.20732 0.20732 0.79268 1.00000
  P4 P 0.04268 0.04268 0.45732 1.00000
  O1 O 0.96922 0.32716 0.00877 1.00000
  O2 O 0.42964 0.42964 0.57036 1.00000
  O3 O 0.90090 0.06704 0.38985 1.00000
  O4 O 0.24123 0.55515 0.28078 1.00000
  O5 O 0.32716 0.96922 0.69485 1.00000
  O6 O 0.34910 0.18296 0.86015 1.00000
  O7 O 0.82036 0.82036 0.67964 1.00000
  O8 O 0.57036 0.57036 0.42964 1.00000
  O9 O 0.67964 0.67964 0.82036 1.00000
  O10 O 0.28078 0.92284 0.24123 1.00000
  O11 O 0.69485 0.00877 0.32716 1.00000
  O12 O 0.55515 0.24123 0.92284 1.00000
  O13 O 0.00877 0.69485 0.96922 1.00000
  O14 O 0.06704 0.90090 0.64221 1.00000
  O15 O 0.60779 0.86015 0.18296 1.00000
  O16 O 0.38985 0.64221 0.90090 1.00000
  O17 O 0.86015 0.60779 0.34910 1.00000
  O18 O 0.64221 0.38985 0.06704 1.00000
  O19 O 0.92284 0.28078 0.55515 1.00000
  O20 O 0.18296 0.34910 0.60779 1.00000

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