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Tb(CuH4)3

Alexandria ALEX

Alex-ID: agm007308219 · 空间群: R3m (#160)

基础信息

化学式
Tb(CuH4)3
Alex-ID
agm007308219
元素数
3
位点数
16
空间群
R3m (#160)
晶系
trigonal
体积
183.92
ų
晶胞参数 a
5.7461
Å
晶胞参数 b
5.7461
Å
晶胞参数 c
5.7461
Å
α 角
81.41
°
β 角
81.41
°
γ 角
81.41
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(CuH4)3
Tb
1.00 · 6.3%
Cu
3.00 · 18.8%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.3549
eV/atom
形成能
0.1610
eV/atom
校正后总能量
-53.4130
eV
原始总能量
-53.4130
eV

电子结构

间接带隙
0.1917
eV
直接带隙
0.3712
eV
费米能级态密度
0.9059
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_373_spg160

分解产物

CuH4 TbH3 Cu

计算时间

2024-10-14 12:06:19.178836

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: agm007308219).

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 agm007308219
data_agm007308219
_cell_length_a     5.74613
_cell_length_b     5.74613
_cell_length_c     5.74613
_cell_angle_alpha  81.41341
_cell_angle_beta   81.41341
_cell_angle_gamma  81.41341
_cell_volume       183.92439
_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 0.12881 0.12881 0.12881 1.00000
  Cu1 Cu 0.58267 0.21423 0.21423 1.00000
  Cu2 Cu 0.21423 0.21423 0.58267 1.00000
  Cu3 Cu 0.21423 0.58267 0.21423 1.00000
  H1 H 0.02595 0.52716 0.02595 1.00000
  H2 H 0.40249 0.05980 0.40249 1.00000
  H3 H 0.37264 0.77843 0.11955 1.00000
  H4 H 0.77843 0.11955 0.37264 1.00000
  H5 H 0.37264 0.11955 0.77843 1.00000
  H6 H 0.11955 0.77843 0.37264 1.00000
  H7 H 0.11955 0.37264 0.77843 1.00000
  H8 H 0.05980 0.40249 0.40249 1.00000
  H9 H 0.02595 0.02595 0.52716 1.00000
  H10 H 0.52716 0.02595 0.02595 1.00000
  H11 H 0.40249 0.40249 0.05980 1.00000
  H12 H 0.77843 0.37264 0.11955 1.00000
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