FeCu(PO4)2

Alexandria ALEX

Alex-ID: agm005281503 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

FeCu(PO4)2

Alex-ID

agm005281503

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

305.11

Å³

晶胞参数 a

5.9655

晶胞参数 b

5.0495

晶胞参数 c

10.1843

α 角

84.01

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

FeCu(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0469

eV/atom

形成能

-2.1252

eV/atom

校正后总能量

-177.2218

原始总能量

-160.5191

电子结构

间接带隙

0.0643

直接带隙

0.1159

费米能级态密度

6.2634

总磁矩

10.1863

μB

其他信息

原型 ID

ABC2D8_55_spg11

分解产物

Fe2Cu(P2O7)2 FePO6 Cu5O6 Cu2PO5

计算时间

2023-05-10 03:33:28.988969

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: agm005281503).

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

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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 agm005281503
data_agm005281503
_cell_length_a     5.96554
_cell_length_b     5.04949
_cell_length_c     10.18428
_cell_angle_alpha  84.01020
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.10554
_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
  Fe1 Fe 0.25000 0.44411 0.79268 1.00000
  Fe2 Fe 0.75000 0.55589 0.20732 1.00000
  Cu1 Cu 0.75000 0.84358 0.69047 1.00000
  Cu2 Cu 0.25000 0.15642 0.30953 1.00000
  P1 P 0.75000 0.39062 0.90068 1.00000
  P2 P 0.25000 0.94586 0.60912 1.00000
  P3 P 0.75000 0.05414 0.39088 1.00000
  P4 P 0.25000 0.60938 0.09932 1.00000
  O1 O 0.25000 0.64549 0.94777 1.00000
  O2 O 0.75000 0.70091 0.86353 1.00000
  O3 O 0.96161 0.26827 0.84322 1.00000
  O4 O 0.53839 0.26827 0.84322 1.00000
  O5 O 0.05723 0.76620 0.67875 1.00000
  O6 O 0.44277 0.76620 0.67875 1.00000
  O7 O 0.25000 0.23382 0.63635 1.00000
  O8 O 0.75000 0.08557 0.53994 1.00000
  O9 O 0.25000 0.91443 0.46006 1.00000
  O10 O 0.75000 0.76618 0.36365 1.00000
  O11 O 0.94277 0.23380 0.32125 1.00000
  O12 O 0.55723 0.23380 0.32125 1.00000
  O13 O 0.46161 0.73173 0.15678 1.00000
  O14 O 0.03839 0.73173 0.15678 1.00000
  O15 O 0.25000 0.29909 0.13647 1.00000
  O16 O 0.75000 0.35451 0.05223 1.00000

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