Fe4H12C15O31
Alexandria ALEXAlex-ID: agm005290654 · 空间群: Im-3 (#204)
基础信息
化学式
Fe4H12C15O31
Alex-ID
agm005290654
元素数
4
位点数
62
空间群
Im-3 (#204)
晶系
cubic
体积
845.00
ų
晶胞参数 a
10.3156
Å
晶胞参数 b
10.3156
Å
晶胞参数 c
10.3156
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Fe4H12C15O31
Fe
4.00 · 6.5%
H
12.00 · 19.4%
C
15.00 · 24.2%
O
31.00 · 50.0%
能量与稳定性
凸包上方能量
0.2152
eV/atom
形成能
-1.3455
eV/atom
校正后总能量
-448.2087
eV
原始总能量
-415.5057
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.7600
总磁矩
21.8321
μB
其他信息
原型 ID
A4B12C15D31_0_spg204
分解产物
FeCO3 H2O C CO2
计算时间
2023-05-30 04:34:57.189492
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: agm005290654).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005290654
data_agm005290654
_cell_length_a 10.31557
_cell_length_b 10.31557
_cell_length_c 10.31557
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 845.00233
_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 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.00000 0.00000 0.50000 1.00000
Fe3 Fe 0.50000 0.00000 0.00000 1.00000
Fe4 Fe 0.50000 0.50000 0.50000 1.00000
H1 H 0.79173 0.47665 0.68492 1.00000
H2 H 0.20827 0.89320 0.68492 1.00000
H3 H 0.79173 0.10680 0.31508 1.00000
H4 H 0.20827 0.52335 0.31508 1.00000
H5 H 0.47665 0.68492 0.79173 1.00000
H6 H 0.89320 0.68492 0.20827 1.00000
H7 H 0.10680 0.31508 0.79173 1.00000
H8 H 0.52335 0.31508 0.20827 1.00000
H9 H 0.68492 0.79173 0.47665 1.00000
H10 H 0.68492 0.20827 0.89320 1.00000
H11 H 0.31508 0.79173 0.10680 1.00000
H12 H 0.31508 0.20827 0.52335 1.00000
C1 C 0.73870 0.49967 0.76097 1.00000
C2 C 0.26130 0.02227 0.76097 1.00000
C3 C 0.73870 0.97773 0.23903 1.00000
C4 C 0.26130 0.50033 0.23903 1.00000
C5 C 0.49967 0.76097 0.73870 1.00000
C6 C 0.02227 0.76097 0.26130 1.00000
C7 C 0.97773 0.23903 0.73870 1.00000
C8 C 0.50033 0.23903 0.26130 1.00000
C9 C 0.76097 0.73870 0.49967 1.00000
C10 C 0.76097 0.26130 0.02227 1.00000
C11 C 0.23903 0.73870 0.97773 1.00000
C12 C 0.23903 0.26130 0.50033 1.00000
C13 C 0.00000 0.50000 0.50000 1.00000
C14 C 0.50000 0.50000 0.00000 1.00000
C15 C 0.50000 0.00000 0.50000 1.00000
O1 O 0.80227 0.51283 0.89686 1.00000
O2 O 0.19773 0.09460 0.71057 1.00000
O3 O 0.61597 0.90540 0.10314 1.00000
O4 O 0.38403 0.48717 0.28943 1.00000
O5 O 0.51283 0.89686 0.80227 1.00000
O6 O 0.09460 0.71057 0.19773 1.00000
O7 O 0.90540 0.10314 0.61597 1.00000
O8 O 0.48717 0.28943 0.38403 1.00000
O9 O 0.89686 0.80227 0.51283 1.00000
O10 O 0.71057 0.19773 0.09460 1.00000
O11 O 0.10314 0.61597 0.90540 1.00000
O12 O 0.28943 0.38403 0.48717 1.00000
O13 O 0.19773 0.48717 0.10314 1.00000
O14 O 0.80227 0.90540 0.28943 1.00000
O15 O 0.38403 0.09460 0.89686 1.00000
O16 O 0.61597 0.51283 0.71057 1.00000
O17 O 0.48717 0.10314 0.19773 1.00000
O18 O 0.90540 0.28943 0.80227 1.00000
O19 O 0.09460 0.89686 0.38403 1.00000
O20 O 0.51283 0.71057 0.61597 1.00000
O21 O 0.10314 0.19773 0.48717 1.00000
O22 O 0.28943 0.80227 0.90540 1.00000
O23 O 0.89686 0.38403 0.09460 1.00000
O24 O 0.71057 0.61597 0.51283 1.00000
O25 O 0.90132 0.40132 0.50000 1.00000
O26 O 0.09868 0.59868 0.50000 1.00000
O27 O 0.40132 0.50000 0.90132 1.00000
O28 O 0.59868 0.50000 0.09868 1.00000
O29 O 0.50000 0.90132 0.40132 1.00000
O30 O 0.50000 0.09868 0.59868 1.00000
O31 O 0.00000 0.00000 0.00000 1.00000
