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Fe4H3Rh

Alexandria ALEX

Alex-ID: agm006100433 · 空间群: Cc (#9)

基础信息

化学式
Fe4H3Rh
Alex-ID
agm006100433
元素数
3
位点数
16
空间群
Cc (#9)
晶系
monoclinic
体积
134.07
ų
晶胞参数 a
4.5968
Å
晶胞参数 b
5.1369
Å
晶胞参数 c
6.8557
Å
α 角
109.73
°
β 角
90.00
°
γ 角
116.58
°

组成

元素组成(原子分数)
组成信息
化学式
Fe4H3Rh
Fe
8.00 · 50.0%
H
6.00 · 37.5%
Rh
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-0.0318
eV/atom
校正后总能量
-102.3517
eV
原始总能量
-102.3517
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
11.3326
总磁矩
19.5355
μB

其他信息

原型 ID

AB3C4_81_spg9

分解产物

FeH3Rh2 FeH Fe2Rh

计算时间

2023-07-10 08:23:03.152125

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: agm006100433).

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 agm006100433
data_agm006100433
_cell_length_a     4.59675
_cell_length_b     5.13686
_cell_length_c     6.85571
_cell_angle_alpha  109.72784
_cell_angle_beta   90.00000
_cell_angle_gamma  116.57881
_cell_volume       134.06647
_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 0.26095 0.20024 0.94034 1.00000
  Fe2 Fe 0.93929 0.20024 0.44034 1.00000
  Fe3 Fe 0.52046 0.39520 0.64080 1.00000
  Fe4 Fe 0.87474 0.39520 0.14080 1.00000
  Fe5 Fe 0.12627 0.59484 0.83237 1.00000
  Fe6 Fe 0.46856 0.59484 0.33237 1.00000
  Fe7 Fe 0.06584 0.79967 0.53618 1.00000
  Fe8 Fe 0.73383 0.79967 0.03618 1.00000
  H1 H 0.69681 0.39658 0.89494 1.00000
  H2 H 0.69977 0.39658 0.39494 1.00000
  H3 H 0.29371 0.58875 0.58295 1.00000
  H4 H 0.29504 0.58875 0.08295 1.00000
  H5 H 0.90880 0.80350 0.78649 1.00000
  H6 H 0.89471 0.80350 0.28649 1.00000
  Rh1 Rh 0.66308 0.00097 0.73578 1.00000
  Rh2 Rh 0.33789 0.00097 0.23578 1.00000
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