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TbH2Rh

Alexandria ALEX

Alex-ID: agm007399485 · 空间群: Pnma (#62)

基础信息

化学式
TbH2Rh
Alex-ID
agm007399485
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
195.48
ų
晶胞参数 a
4.5139
Å
晶胞参数 b
5.9153
Å
晶胞参数 c
7.3211
Å
α 角
90.00
°
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
TbH2Rh
Tb
4.00 · 25.0%
H
8.00 · 50.0%
Rh
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-0.7027
eV/atom
校正后总能量
-85.0959
eV
原始总能量
-85.0959
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0668
eV
费米能级态密度
4.5382
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1134_spg33

分解产物

TbH2 TbRh2 TbH3Rh

计算时间

2024-03-05 09:05:08.246933

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: agm007399485).

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 agm007399485
data_agm007399485
_cell_length_a     4.51394
_cell_length_b     5.91530
_cell_length_c     7.32113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.48400
_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
  Tb1 Tb 0.75000 0.35259 0.31331 1.00000
  Tb2 Tb 0.25000 0.85259 0.18669 1.00000
  Tb3 Tb 0.25000 0.64741 0.68669 1.00000
  Tb4 Tb 0.75000 0.14741 0.81331 1.00000
  H1 H 0.98573 0.33870 0.58918 1.00000
  H2 H 0.01427 0.83870 0.91082 1.00000
  H3 H 0.01427 0.66130 0.41082 1.00000
  H4 H 0.98573 0.16130 0.08918 1.00000
  H5 H 0.48573 0.66130 0.41082 1.00000
  H6 H 0.48573 0.83870 0.91082 1.00000
  H7 H 0.51427 0.33870 0.58918 1.00000
  H8 H 0.51427 0.16130 0.08918 1.00000
  Rh1 Rh 0.25000 0.14499 0.53963 1.00000
  Rh2 Rh 0.75000 0.85501 0.46037 1.00000
  Rh3 Rh 0.75000 0.64499 0.96037 1.00000
  Rh4 Rh 0.25000 0.35501 0.03963 1.00000
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