FePH3CO7

Alexandria ALEX

Alex-ID: agm005251083 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

FePH3CO7

Alex-ID

agm005251083

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

280.36

Å³

晶胞参数 a

5.1154

晶胞参数 b

7.7244

晶胞参数 c

7.7174

α 角

96.78

β 角

107.37

γ 角

101.22

组成

元素组成（原子分数）

组成信息

化学式

FePH3CO7

2.00 · 7.7%

6.00 · 23.1%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0419

eV/atom

形成能

-1.8836

eV/atom

校正后总能量

-184.0185

原始总能量

-168.7205

电子结构

间接带隙

2.6268

直接带隙

2.6759

费米能级态密度

0.0000

总磁矩

9.9498

μB

其他信息

原型 ID

ABCD3E7_21_spg2

分解产物

FeP2(H4O5)2 Fe3(PO4)2 H2O CO2

计算时间

2023-05-10 13:35:31.073311

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: agm005251083).

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 agm005251083
data_agm005251083
_cell_length_a     5.11539
_cell_length_b     7.72435
_cell_length_c     7.71738
_cell_angle_alpha  96.78445
_cell_angle_beta   107.37496
_cell_angle_gamma  101.21983
_cell_volume       280.35710
_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 0.45794 0.70168 0.74362 1.00000
  Fe2 Fe 0.54206 0.29832 0.25638 1.00000
  P1 P 0.84753 0.71301 0.45843 1.00000
  P2 P 0.15247 0.28699 0.54157 1.00000
  H1 H 0.76356 0.98239 0.40407 1.00000
  H2 H 0.23644 0.01761 0.59593 1.00000
  H3 H 0.24502 0.38327 0.91890 1.00000
  H4 H 0.75498 0.61673 0.08110 1.00000
  H5 H 0.95486 0.68086 0.96278 1.00000
  H6 H 0.04514 0.31914 0.03722 1.00000
  C1 C 0.62015 0.05268 0.97251 1.00000
  C2 C 0.37985 0.94732 0.02749 1.00000
  O1 O 0.69911 0.67480 0.59922 1.00000
  O2 O 0.30089 0.32520 0.40078 1.00000
  O3 O 0.75658 0.62940 0.95535 1.00000
  O4 O 0.24342 0.37060 0.04465 1.00000
  O5 O 0.27418 0.78473 0.94372 1.00000
  O6 O 0.72582 0.21527 0.05628 1.00000
  O7 O 0.73218 0.85424 0.34366 1.00000
  O8 O 0.26782 0.14576 0.65634 1.00000
  O9 O 0.78502 0.54525 0.30818 1.00000
  O10 O 0.21498 0.45475 0.69182 1.00000
  O11 O 0.69319 0.97055 0.85089 1.00000
  O12 O 0.30681 0.02945 0.14911 1.00000
  O13 O 0.17032 0.79027 0.55590 1.00000
  O14 O 0.82968 0.20973 0.44410 1.00000

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