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TbCu2H7Rh2

Alexandria ALEX

Alex-ID: agm006453402 · 空间群: Imm2 (#44)

基础信息

化学式
TbCu2H7Rh2
Alex-ID
agm006453402
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
104.07
ų
晶胞参数 a
7.5248
Å
晶胞参数 b
7.5248
Å
晶胞参数 c
7.5248
Å
α 角
150.82
°
β 角
149.86
°
γ 角
42.45
°

组成

元素组成(原子分数)
组成信息
化学式
TbCu2H7Rh2
Tb
1.00 · 8.3%
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0464
eV/atom
形成能
-0.3148
eV/atom
校正后总能量
-54.1106
eV
原始总能量
-54.1106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
1.7678
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

TbH6Rh TbH5Rh2 Cu H8Rh3

计算时间

2024-02-29 01:04:26.125412

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: agm006453402).

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 agm006453402
data_agm006453402
_cell_length_a     7.52478
_cell_length_b     7.52478
_cell_length_c     7.52478
_cell_angle_alpha  150.81539
_cell_angle_beta   149.85883
_cell_angle_gamma  42.45192
_cell_volume       104.06748
_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 0.00040 0.00000 0.00040 1.00000
  Cu1 Cu 0.23063 0.74783 0.48281 1.00000
  Cu2 Cu 0.73498 0.25217 0.48281 1.00000
  H1 H 0.12052 0.61637 0.50416 1.00000
  H2 H 0.23527 0.26552 0.96976 1.00000
  H3 H 0.37195 0.88786 0.48409 1.00000
  H4 H 0.88779 0.38363 0.50416 1.00000
  H5 H 0.70424 0.73448 0.96976 1.00000
  H6 H 0.59623 0.11214 0.48409 1.00000
  H7 H 0.66600 0.50000 0.16600 1.00000
  Rh1 Rh 0.58527 0.60912 0.97615 1.00000
  Rh2 Rh 0.36704 0.39088 0.97615 1.00000
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