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Tb2Cu(H3Pt)2

Alexandria ALEX

Alex-ID: agm006589093 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Cu(H3Pt)2
Alex-ID
agm006589093
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
121.85
ų
晶胞参数 a
5.7261
Å
晶胞参数 b
5.7261
Å
晶胞参数 c
6.1672
Å
α 角
59.80
°
β 角
59.80
°
γ 角
46.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Cu(H3Pt)2
Tb
2.00 · 18.2%
Cu
1.00 · 9.1%
H
6.00 · 54.5%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1032
eV/atom
形成能
-0.5192
eV/atom
校正后总能量
-50.7498
eV
原始总能量
-50.7498
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
2.7420
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_187_spg166

分解产物

TbH3Pt Cu

计算时间

2024-02-28 09:37:17.610304

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: agm006589093).

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 agm006589093
data_agm006589093
_cell_length_a     5.72615
_cell_length_b     5.72615
_cell_length_c     6.16718
_cell_angle_alpha  59.80440
_cell_angle_beta   59.80440
_cell_angle_gamma  46.01285
_cell_volume       121.85182
_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 0.29865 0.29865 0.20704 1.00000
  Tb2 Tb 0.70135 0.70135 0.79296 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.20232 0.20232 0.64779 1.00000
  H2 H 0.84938 0.38812 0.18626 1.00000
  H3 H 0.61188 0.15062 0.81374 1.00000
  H4 H 0.15062 0.61188 0.81374 1.00000
  H5 H 0.38812 0.84938 0.18626 1.00000
  H6 H 0.79768 0.79768 0.35221 1.00000
  Pt1 Pt 0.01682 0.01682 0.74938 1.00000
  Pt2 Pt 0.98318 0.98318 0.25062 1.00000
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