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CsTb(H3Rh)2

Alexandria ALEX

Alex-ID: agm007880906 · 空间群: Cmcm (#63)

基础信息

化学式
CsTb(H3Rh)2
Alex-ID
agm007880906
元素数
4
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
303.71
ų
晶胞参数 a
8.4044
Å
晶胞参数 b
8.4044
Å
晶胞参数 c
4.8350
Å
α 角
89.72
°
β 角
89.72
°
γ 角
117.21
°

组成

元素组成(原子分数)
组成信息
化学式
CsTb(H3Rh)2
Cs
2.00 · 10.0%
Tb
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0783
eV/atom
形成能
-0.4426
eV/atom
校正后总能量
-88.1122
eV
原始总能量
-88.1122
eV

电子结构

间接带隙
0.6631
eV
直接带隙
0.7052
eV
费米能级态密度
-0.1573
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_783_spg15

分解产物

TbH3Rh Cs3H9Rh2 Rh

计算时间

2024-03-15 23:37:26.174120

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: agm007880906).

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 agm007880906
data_agm007880906
_cell_length_a     8.40443
_cell_length_b     8.40443
_cell_length_c     4.83504
_cell_angle_alpha  89.71605
_cell_angle_beta   89.71605
_cell_angle_gamma  117.20952
_cell_volume       303.71391
_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
  Cs1 Cs 0.65585 0.34415 0.75000 1.00000
  Cs2 Cs 0.34415 0.65585 0.25000 1.00000
  Tb1 Tb 0.08461 0.91539 0.75000 1.00000
  Tb2 Tb 0.91539 0.08461 0.25000 1.00000
  H1 H 0.01731 0.33300 0.96795 1.00000
  H2 H 0.66700 0.98269 0.53205 1.00000
  H3 H 0.98269 0.66700 0.03205 1.00000
  H4 H 0.33300 0.01731 0.46795 1.00000
  H5 H 0.01855 0.33170 0.52710 1.00000
  H6 H 0.66830 0.98145 0.97290 1.00000
  H7 H 0.98145 0.66830 0.47290 1.00000
  H8 H 0.33170 0.01855 0.02710 1.00000
  H9 H 0.28512 0.28929 0.00291 1.00000
  H10 H 0.71071 0.71488 0.49709 1.00000
  H11 H 0.71488 0.71071 0.99709 1.00000
  H12 H 0.28929 0.28512 0.50291 1.00000
  Rh1 Rh 0.27061 0.12893 0.24926 1.00000
  Rh2 Rh 0.87107 0.72939 0.25074 1.00000
  Rh3 Rh 0.72939 0.87107 0.75074 1.00000
  Rh4 Rh 0.12893 0.27061 0.74926 1.00000
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