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FeH10Br5N2O

Alexandria ALEX

Alex-ID: agm006319087 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
FeH10Br5N2O
Alex-ID
agm006319087
元素数
5
位点数
76
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,161.45
ų
晶胞参数 a
7.4999
Å
晶胞参数 b
10.5629
Å
晶胞参数 c
14.6610
Å
α 角
90.00
°
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
FeH10Br5N2O
Fe
4.00 · 5.3%
H
40.00 · 52.6%
Br
20.00 · 26.3%
N
8.00 · 10.5%
O
4.00 · 5.3%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-0.7714
eV/atom
校正后总能量
-338.9781
eV
原始总能量
-325.2369
eV

电子结构

间接带隙
1.3510
eV
直接带隙
1.3510
eV
费米能级态密度
-0.0038
总磁矩
19.8978
μB

其他信息

原型 ID

ABC2D5E10_3_spg62

分解产物

FeH2Br2O H4BrN Br

计算时间

2025-02-07 05:43:10

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: agm006319087).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006319087
data_agm006319087
_cell_length_a     7.49989
_cell_length_b     10.56291
_cell_length_c     14.66098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1161.45298
_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 0.34472 0.25000 0.37560 1.00000
  Fe2 Fe 0.84472 0.75000 0.12440 1.00000
  Fe3 Fe 0.15528 0.25000 0.87560 1.00000
  Fe4 Fe 0.65528 0.75000 0.62440 1.00000
  H1 H 0.45770 0.82583 0.47342 1.00000
  H2 H 0.45770 0.67417 0.47342 1.00000
  H3 H 0.88046 0.92329 0.39294 1.00000
  H4 H 0.88046 0.57671 0.39294 1.00000
  H5 H 0.90734 0.41712 0.38887 1.00000
  H6 H 0.90734 0.08288 0.38887 1.00000
  H7 H 0.70560 0.48222 0.36631 1.00000
  H8 H 0.70560 0.01778 0.36631 1.00000
  H9 H 0.87312 0.49908 0.29138 1.00000
  H10 H 0.87312 0.00092 0.29138 1.00000
  H11 H 0.37312 0.99908 0.20862 1.00000
  H12 H 0.37312 0.50092 0.20862 1.00000
  H13 H 0.20560 0.51778 0.13369 1.00000
  H14 H 0.20560 0.98222 0.13369 1.00000
  H15 H 0.40734 0.91712 0.11113 1.00000
  H16 H 0.40734 0.58288 0.11113 1.00000
  H17 H 0.38046 0.42329 0.10706 1.00000
  H18 H 0.38046 0.07671 0.10706 1.00000
  H19 H 0.95770 0.32583 0.02658 1.00000
  H20 H 0.95770 0.17417 0.02658 1.00000
  H21 H 0.04230 0.82583 0.97342 1.00000
  H22 H 0.04230 0.67417 0.97342 1.00000
  H23 H 0.61954 0.92329 0.89294 1.00000
  H24 H 0.61954 0.57671 0.89294 1.00000
  H25 H 0.59266 0.41712 0.88887 1.00000
  H26 H 0.59266 0.08288 0.88887 1.00000
  H27 H 0.79440 0.01778 0.86631 1.00000
  H28 H 0.79440 0.48222 0.86631 1.00000
  H29 H 0.62688 0.49908 0.79138 1.00000
  H30 H 0.62688 0.00092 0.79138 1.00000
  H31 H 0.12688 0.99908 0.70862 1.00000
  H32 H 0.12688 0.50092 0.70862 1.00000
  H33 H 0.29440 0.51778 0.63369 1.00000
  H34 H 0.29440 0.98222 0.63369 1.00000
  H35 H 0.09266 0.91712 0.61113 1.00000
  H36 H 0.09266 0.58288 0.61113 1.00000
  H37 H 0.11954 0.42329 0.60706 1.00000
  H38 H 0.11954 0.07671 0.60706 1.00000
  H39 H 0.54230 0.32583 0.52658 1.00000
  H40 H 0.54230 0.17417 0.52658 1.00000
  Br1 Br 0.07047 0.25000 0.49339 1.00000
  Br2 Br 0.36021 0.49469 0.38559 1.00000
  Br3 Br 0.36021 0.00531 0.38559 1.00000
  Br4 Br 0.59825 0.25000 0.26440 1.00000
  Br5 Br 0.12132 0.25000 0.25052 1.00000
  Br6 Br 0.62132 0.75000 0.24948 1.00000
  Br7 Br 0.09825 0.75000 0.23560 1.00000
  Br8 Br 0.86021 0.99469 0.11441 1.00000
  Br9 Br 0.86021 0.50531 0.11441 1.00000
  Br10 Br 0.57047 0.75000 0.00661 1.00000
  Br11 Br 0.42953 0.25000 0.99339 1.00000
  Br12 Br 0.13979 0.49469 0.88559 1.00000
  Br13 Br 0.13979 0.00531 0.88559 1.00000
  Br14 Br 0.90175 0.25000 0.76440 1.00000
  Br15 Br 0.37868 0.25000 0.75052 1.00000
  Br16 Br 0.87868 0.75000 0.74948 1.00000
  Br17 Br 0.40175 0.75000 0.73560 1.00000
  Br18 Br 0.63979 0.99469 0.61441 1.00000
  Br19 Br 0.63979 0.50531 0.61441 1.00000
  Br20 Br 0.92953 0.75000 0.50661 1.00000
  N1 N 0.84230 0.49388 0.36018 1.00000
  N2 N 0.84230 0.00612 0.36018 1.00000
  N3 N 0.34230 0.99388 0.13982 1.00000
  N4 N 0.34230 0.50612 0.13982 1.00000
  N5 N 0.65770 0.49388 0.86018 1.00000
  N6 N 0.65770 0.00612 0.86018 1.00000
  N7 N 0.15770 0.99388 0.63982 1.00000
  N8 N 0.15770 0.50612 0.63982 1.00000
  O1 O 0.47667 0.75000 0.51148 1.00000
  O2 O 0.97667 0.25000 0.98852 1.00000
  O3 O 0.02334 0.75000 0.01148 1.00000
  O4 O 0.52333 0.25000 0.48852 1.00000
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