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TbAs(H3Pt)2

Alexandria ALEX

Alex-ID: agm008015129 · 空间群: P-1 (#2)

基础信息

化学式
TbAs(H3Pt)2
Alex-ID
agm008015129
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
221.51
ų
晶胞参数 a
4.5338
Å
晶胞参数 b
8.7954
Å
晶胞参数 c
6.4426
Å
α 角
111.73
°
β 角
87.65
°
γ 角
111.02
°

组成

元素组成(原子分数)
组成信息
化学式
TbAs(H3Pt)2
Tb
2.00 · 10.0%
As
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0936
eV/atom
形成能
-0.3615
eV/atom
校正后总能量
-89.0219
eV
原始总能量
-89.0219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2696
eV
费米能级态密度
2.6087
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3272_spg2

分解产物

TbH3Pt TbH5Pt Tb(H3Pt)4 As2Pt

计算时间

2025-05-29 03:23:03

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: agm008015129).

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 agm008015129
data_agm008015129
_cell_length_a     4.53382
_cell_length_b     8.79542
_cell_length_c     6.44264
_cell_angle_alpha  111.73225
_cell_angle_beta   87.65158
_cell_angle_gamma  111.02439
_cell_volume       221.51064
_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 0.31900 0.75092 0.20686 1.00000
  Tb2 Tb 0.68100 0.24908 0.79314 1.00000
  As1 As 0.28835 0.35878 0.58133 1.00000
  As2 As 0.71165 0.64122 0.41867 1.00000
  H1 H 0.28049 0.94989 0.62376 1.00000
  H2 H 0.21778 0.39828 0.96303 1.00000
  H3 H 0.71951 0.05011 0.37624 1.00000
  H4 H 0.78222 0.60172 0.03697 1.00000
  H5 H 0.13339 0.81811 0.90286 1.00000
  H6 H 0.34303 0.18756 0.07840 1.00000
  H7 H 0.86661 0.18189 0.09714 1.00000
  H8 H 0.65697 0.81244 0.92160 1.00000
  H9 H 0.81018 0.99062 0.69960 1.00000
  H10 H 0.99865 0.50641 0.29092 1.00000
  H11 H 0.18982 0.00938 0.30040 1.00000
  H12 H 0.00135 0.49359 0.70908 1.00000
  Pt1 Pt 0.78898 0.62920 0.79478 1.00000
  Pt2 Pt 0.53174 0.12224 0.24209 1.00000
  Pt3 Pt 0.21102 0.37080 0.20522 1.00000
  Pt4 Pt 0.46826 0.87776 0.75791 1.00000
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