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Tb(H2Pt)4

Alexandria ALEX

Alex-ID: agm007340823 · 空间群: C2/m (#12)

基础信息

化学式
Tb(H2Pt)4
Alex-ID
agm007340823
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
134.76
ų
晶胞参数 a
5.3097
Å
晶胞参数 b
5.3097
Å
晶胞参数 c
5.4930
Å
α 角
86.05
°
β 角
93.95
°
γ 角
119.20
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(H2Pt)4
Tb
1.00 · 7.7%
H
8.00 · 61.5%
Pt
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1104
eV/atom
形成能
-0.2583
eV/atom
校正后总能量
-58.2596
eV
原始总能量
-58.2596
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
3.2429
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_361_spg2

分解产物

Tb2HPt6 Tb(H3Pt)4 Pt

计算时间

2025-05-29 09:27:01

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: agm007340823).

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 agm007340823
data_agm007340823
_cell_length_a     5.30974
_cell_length_b     5.30974
_cell_length_c     5.49302
_cell_angle_alpha  86.04668
_cell_angle_beta   93.95332
_cell_angle_gamma  119.19764
_cell_volume       134.75685
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.61082 0.00731 0.33907 1.00000
  H2 H 0.99269 0.38918 0.33907 1.00000
  H3 H 0.61209 0.38791 0.08355 1.00000
  H4 H 0.13731 0.86269 0.08617 1.00000
  H5 H 0.86269 0.13731 0.91383 1.00000
  H6 H 0.38791 0.61209 0.91645 1.00000
  H7 H 0.00731 0.61082 0.66093 1.00000
  H8 H 0.38918 0.99269 0.66093 1.00000
  Pt1 Pt 0.75435 0.75435 0.00000 1.00000
  Pt2 Pt 0.24565 0.24565 0.00000 1.00000
  Pt3 Pt 0.84147 0.15853 0.57173 1.00000
  Pt4 Pt 0.15853 0.84147 0.42827 1.00000
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