导航

HEAS Data Platform · 材料科学计算数据库

FeHRh3

Alexandria ALEX

Alex-ID: agm073027866 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
FeHRh3
Alex-ID
agm073027866
元素数
3
位点数
10
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
117.73
ų
晶胞参数 a
5.6082
Å
晶胞参数 b
5.6082
Å
晶胞参数 c
4.3223
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
FeHRh3
Fe
2.00 · 20.0%
H
2.00 · 20.0%
Rh
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0875
eV/atom
形成能
0.0154
eV/atom
校正后总能量
-67.3592
eV
原始总能量
-67.3592
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
12.4256
总磁矩
7.5767
μB

其他信息

原型 ID

ABC3_182_spg63

分解产物

FeH3Rh2 Fe2HRh6 H8Rh3

计算时间

2024-10-29 00:56:05

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: agm073027866).

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 agm073027866
data_agm073027866
_cell_length_a     5.60817
_cell_length_b     5.60817
_cell_length_c     4.32226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.72930
_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 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.00000 0.25000 1.00000
  H2 H 0.00000 0.00000 0.75000 1.00000
  Rh1 Rh 0.17642 0.35283 0.75000 1.00000
  Rh2 Rh 0.82358 0.64717 0.25000 1.00000
  Rh3 Rh 0.82358 0.17642 0.25000 1.00000
  Rh4 Rh 0.17642 0.82358 0.75000 1.00000
  Rh5 Rh 0.64717 0.82358 0.75000 1.00000
  Rh6 Rh 0.35283 0.17642 0.25000 1.00000
获取直接链接