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Tb(H3Pt2)2

Alexandria ALEX

Alex-ID: agm006518436 · 空间群: P1 (#1)

基础信息

化学式
Tb(H3Pt2)2
Alex-ID
agm006518436
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
122.59
ų
晶胞参数 a
4.4017
Å
晶胞参数 b
5.5238
Å
晶胞参数 c
5.9955
Å
α 角
65.65
°
β 角
79.90
°
γ 角
67.41
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(H3Pt2)2
Tb
1.00 · 9.1%
H
6.00 · 54.5%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1191
eV/atom
形成能
-0.2978
eV/atom
校正后总能量
-51.6987
eV
原始总能量
-51.6987
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
1.4010
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_187_spg121

分解产物

Tb2HPt6 Tb(H3Pt)4 Pt

计算时间

2024-02-28 20:59:30.857453

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: agm006518436).

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 agm006518436
data_agm006518436
_cell_length_a     4.40171
_cell_length_b     5.52380
_cell_length_c     5.99546
_cell_angle_alpha  65.64736
_cell_angle_beta   79.89562
_cell_angle_gamma  67.41051
_cell_volume       122.59035
_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 0.19962 0.09501 0.98916 1.00000
  H1 H 0.59698 0.78231 0.41160 1.00000
  H2 H 0.58250 0.38078 0.80005 1.00000
  H3 H 0.68780 0.14978 0.29729 1.00000
  H4 H 0.93071 0.11055 0.60281 1.00000
  H5 H 0.09442 0.41285 0.48231 1.00000
  H6 H 0.75332 0.67951 0.08988 1.00000
  Pt1 Pt 0.33449 0.07842 0.47981 1.00000
  Pt2 Pt 0.37621 0.56252 0.48443 1.00000
  Pt3 Pt 0.52750 0.45785 0.05340 1.00000
  Pt4 Pt 0.91628 0.79045 0.80932 1.00000
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