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Ho2Tm2Rh3

Alexandria ALEX

Alex-ID: agm003306017 · 空间群: R-3m (#166)

基础信息

化学式
Ho2Tm2Rh3
Alex-ID
agm003306017
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
154.19
ų
晶胞参数 a
4.7520
Å
晶胞参数 b
4.7540
Å
晶胞参数 c
8.3521
Å
α 角
106.67
°
β 角
89.96
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Tm2Rh3
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%
Rh
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.8397
eV/atom
校正后总能量
-46.0320
eV
原始总能量
-46.0320
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
3.3585
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_273_spg166

分解产物

Tm5Rh3 HoTm2Rh3 Ho5Rh3

计算时间

2022-02-03 21:40:10.258810

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: agm003306017).

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 agm003306017
data_agm003306017
_cell_length_a     4.75196
_cell_length_b     4.75397
_cell_length_c     8.35206
_cell_angle_alpha  106.66896
_cell_angle_beta   89.95687
_cell_angle_gamma  120.00584
_cell_volume       154.19211
_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 0.87534 0.75063 0.62567 1.00000
  Ho2 Ho 0.12466 0.24937 0.37433 1.00000
  Tm1 Tm 0.62449 0.24907 0.87400 1.00000
  Tm2 Tm 0.37551 0.75093 0.12600 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.74858 0.49717 0.24566 1.00000
  Rh3 Rh 0.25142 0.50283 0.75434 1.00000
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