FePH5CO4

Alexandria ALEX

Alex-ID: agm003233239 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

FePH5CO4

Alex-ID

agm003233239

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

255.35

Å³

晶胞参数 a

4.8946

晶胞参数 b

5.7760

晶胞参数 c

9.0451

α 角

89.94

β 角

89.96

γ 角

93.08

组成

元素组成（原子分数）

组成信息

化学式

FePH5CO4

2.00 · 8.3%

10.00 · 41.7%

2.00 · 8.3%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0284

eV/atom

形成能

-1.4250

eV/atom

校正后总能量

-152.4556

原始总能量

-141.3713

电子结构

间接带隙

3.7707

直接带隙

3.8299

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD4E5_13_spg31

分解产物

FeP2(H4O5)2 Fe3(PO4)2 H4C Fe2P2O7

计算时间

2021-12-10 22:19:11.002199

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: agm003233239).

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 agm003233239
data_agm003233239
_cell_length_a     4.89461
_cell_length_b     5.77597
_cell_length_c     9.04512
_cell_angle_alpha  89.94461
_cell_angle_beta   89.95651
_cell_angle_gamma  93.08081
_cell_volume       255.34613
_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 0.22151 0.01231 0.97466 1.00000
  Fe2 Fe 0.72684 0.50304 0.02476 1.00000
  P1 P 0.66126 0.99434 0.18997 1.00000
  P2 P 0.16049 0.51012 0.81095 1.00000
  H1 H 0.86471 0.50158 0.59986 1.00000
  H2 H 0.35650 0.99788 0.39690 1.00000
  H3 H 0.08100 0.33289 0.20747 1.00000
  H4 H 0.68265 0.11523 0.80700 1.00000
  H5 H 0.59778 0.84797 0.79579 1.00000
  H6 H 0.19422 0.59545 0.19053 1.00000
  H7 H 0.17018 0.35223 0.56552 1.00000
  H8 H 0.67151 0.87098 0.44361 1.00000
  H9 H 0.65968 0.17868 0.42836 1.00000
  H10 H 0.18086 0.66190 0.56328 1.00000
  C1 C 0.57956 0.01225 0.38345 1.00000
  C2 C 0.08704 0.50609 0.61605 1.00000
  O1 O 0.02663 0.49506 0.20511 1.00000
  O2 O 0.52545 0.00383 0.79186 1.00000
  O3 O 0.46993 0.51649 0.83315 1.00000
  O4 O 0.97200 0.01424 0.17100 1.00000
  O5 O 0.51944 0.19516 0.10738 1.00000
  O6 O 0.02517 0.72381 0.88108 1.00000
  O7 O 0.00523 0.29419 0.88418 1.00000
  O8 O 0.52376 0.76428 0.12807 1.00000

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