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HoH3Rh

Alexandria ALEX

Alex-ID: agm003705804 · 空间群: P2_1/c (#14)

基础信息

化学式
HoH3Rh
Alex-ID
agm003705804
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
211.29
ų
晶胞参数 a
4.4403
Å
晶胞参数 b
5.9257
Å
晶胞参数 c
8.7737
Å
α 角
113.76
°
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
HoH3Rh
Ho
4.00 · 20.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1106
eV/atom
形成能
-0.6021
eV/atom
校正后总能量
-98.6377
eV
原始总能量
-98.6377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1629
eV
费米能级态密度
4.6208
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2308_spg14

分解产物

HoH3Rh

计算时间

2022-04-15 23:27:03.480568

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: agm003705804).

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 agm003705804
data_agm003705804
_cell_length_a     4.44030
_cell_length_b     5.92569
_cell_length_c     8.77374
_cell_angle_alpha  113.75579
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.29319
_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 0.76544 0.71418 0.16719 1.00000
  Ho2 Ho 0.23456 0.28582 0.83281 1.00000
  Ho3 Ho 0.26544 0.28582 0.33281 1.00000
  Ho4 Ho 0.73456 0.71418 0.66719 1.00000
  H1 H 0.04107 0.98480 0.37677 1.00000
  H2 H 0.95893 0.01520 0.62323 1.00000
  H3 H 0.54107 0.01520 0.12323 1.00000
  H4 H 0.45893 0.98480 0.87677 1.00000
  H5 H 0.51540 0.64604 0.36729 1.00000
  H6 H 0.48460 0.35396 0.63271 1.00000
  H7 H 0.01540 0.35396 0.13271 1.00000
  H8 H 0.98460 0.64604 0.86729 1.00000
  H9 H 0.23943 0.64510 0.58737 1.00000
  H10 H 0.76057 0.35490 0.41263 1.00000
  H11 H 0.73943 0.35490 0.91263 1.00000
  H12 H 0.26057 0.64510 0.08737 1.00000
  Rh1 Rh 0.23904 0.82741 0.48251 1.00000
  Rh2 Rh 0.76096 0.17259 0.51749 1.00000
  Rh3 Rh 0.73904 0.17259 0.01749 1.00000
  Rh4 Rh 0.26096 0.82741 0.98251 1.00000
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