Cr3Fe(PO4)6

Alexandria ALEX

Alex-ID: agm003242561 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Cr3Fe(PO4)6

Alex-ID

agm003242561

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

459.94

Å³

晶胞参数 a

8.7764

晶胞参数 b

8.7764

晶胞参数 c

8.7764

α 角

58.35

β 角

58.35

γ 角

58.35

组成

元素组成（原子分数）

组成信息

化学式

Cr3Fe(PO4)6

3.00 · 8.8%

1.00 · 2.9%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.1008

eV/atom

形成能

-2.2753

eV/atom

校正后总能量

-266.1498

原始总能量

-240.5228

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

20.3548

总磁矩

7.9183

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

CrPO4 Cr(PO3)3 FePO6 Cr2O7

计算时间

2021-12-26 19:31:52.461570

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: agm003242561).

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 agm003242561
data_agm003242561
_cell_length_a     8.77643
_cell_length_b     8.77643
_cell_length_c     8.77643
_cell_angle_alpha  58.34892
_cell_angle_beta   58.34891
_cell_angle_gamma  58.34892
_cell_volume       459.94184
_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
  Cr1 Cr 0.14297 0.14297 0.14297 1.00000
  Cr2 Cr 0.35840 0.35840 0.35840 1.00000
  Cr3 Cr 0.64167 0.64167 0.64167 1.00000
  Fe1 Fe 0.85778 0.85778 0.85778 1.00000
  P1 P 0.03546 0.74828 0.46563 1.00000
  P2 P 0.46563 0.03546 0.74828 1.00000
  P3 P 0.74828 0.46563 0.03546 1.00000
  P4 P 0.25509 0.53115 0.96496 1.00000
  P5 P 0.53115 0.96496 0.25509 1.00000
  P6 P 0.96496 0.25509 0.53115 1.00000
  O1 O 0.12460 0.30894 0.49606 1.00000
  O2 O 0.30894 0.49606 0.12460 1.00000
  O3 O 0.04468 0.93312 0.29219 1.00000
  O4 O 0.49606 0.12460 0.30894 1.00000
  O5 O 0.22959 0.59046 0.41251 1.00000
  O6 O 0.01725 0.75681 0.64393 1.00000
  O7 O 0.29219 0.04468 0.93312 1.00000
  O8 O 0.41251 0.22959 0.59046 1.00000
  O9 O 0.59046 0.41251 0.22959 1.00000
  O10 O 0.23624 0.35492 0.98791 1.00000
  O11 O 0.06967 0.70137 0.96365 1.00000
  O12 O 0.35492 0.98791 0.23624 1.00000
  O13 O 0.64393 0.01725 0.75681 1.00000
  O14 O 0.93312 0.29219 0.04468 1.00000
  O15 O 0.75681 0.64393 0.01725 1.00000
  O16 O 0.41493 0.57684 0.77177 1.00000
  O17 O 0.57684 0.77177 0.41493 1.00000
  O18 O 0.70137 0.96365 0.06967 1.00000
  O19 O 0.98791 0.23624 0.35492 1.00000
  O20 O 0.77177 0.41493 0.57684 1.00000
  O21 O 0.49529 0.87156 0.70431 1.00000
  O22 O 0.96365 0.06967 0.70137 1.00000
  O23 O 0.70431 0.49529 0.87156 1.00000
  O24 O 0.87156 0.70431 0.49529 1.00000

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