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HoH7(OsRh)2

Alexandria ALEX

Alex-ID: agm006458010 · 空间群: Imm2 (#44)

基础信息

化学式
HoH7(OsRh)2
Alex-ID
agm006458010
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
105.53
ų
晶胞参数 a
7.3729
Å
晶胞参数 b
7.3729
Å
晶胞参数 c
4.1238
Å
α 角
73.76
°
β 角
73.76
°
γ 角
29.46
°

组成

元素组成(原子分数)
组成信息
化学式
HoH7(OsRh)2
Ho
1.00 · 8.3%
H
7.00 · 58.3%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2480
eV/atom
形成能
-0.1101
eV/atom
校正后总能量
-65.7405
eV
原始总能量
-65.7405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1398
eV
费米能级态密度
5.4619
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

HoH6Rh Ho(H2Rh)3 H8Rh3 Os

计算时间

2024-03-04 01:47:30.783218

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: agm006458010).

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 agm006458010
data_agm006458010
_cell_length_a     7.37292
_cell_length_b     7.37292
_cell_length_c     4.12380
_cell_angle_alpha  73.75725
_cell_angle_beta   73.75725
_cell_angle_gamma  29.45692
_cell_volume       105.52873
_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
  Ho1 Ho 0.00001 0.00001 0.00413 1.00000
  H1 H 0.39743 0.39743 0.06125 1.00000
  H2 H 0.75357 0.75357 0.28802 1.00000
  H3 H 0.09219 0.09219 0.43065 1.00000
  H4 H 0.60257 0.60257 0.85599 1.00000
  H5 H 0.24641 0.24641 0.79511 1.00000
  H6 H 0.90781 0.90781 0.61518 1.00000
  H7 H 0.49999 0.49999 0.29138 1.00000
  Os1 Os 0.39628 0.39628 0.64278 1.00000
  Os2 Os 0.60371 0.60371 0.43522 1.00000
  Rh1 Rh 0.25547 0.25547 0.28449 1.00000
  Rh2 Rh 0.74454 0.74454 0.79548 1.00000
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