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ThH4Pt3

Alexandria ALEX

Alex-ID: agm007490957 · 空间群: I-42m (#121)

基础信息

化学式
ThH4Pt3
Alex-ID
agm007490957
元素数
3
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
91.19
ų
晶胞参数 a
4.9912
Å
晶胞参数 b
4.9912
Å
晶胞参数 c
4.9912
Å
α 角
117.32
°
β 角
117.25
°
γ 角
94.77
°

组成

元素组成(原子分数)
组成信息
化学式
ThH4Pt3
Th
1.00 · 12.5%
H
4.00 · 50.0%
Pt
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1356
eV/atom
形成能
-0.4427
eV/atom
校正后总能量
-42.1869
eV
原始总能量
-42.1869
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0196
eV
费米能级态密度
1.3067
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1_spg121

分解产物

Th(HPt)3 H2

计算时间

2025-05-26 23:17:25

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: agm007490957).

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 agm007490957
data_agm007490957
_cell_length_a     4.99121
_cell_length_b     4.99121
_cell_length_c     4.99121
_cell_angle_alpha  117.31854
_cell_angle_beta   117.25279
_cell_angle_gamma  94.76941
_cell_volume       91.18815
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12839 0.49833 0.00016 1.00000
  H2 H 0.87161 0.87177 0.36995 1.00000
  H3 H 0.50183 0.50167 0.63005 1.00000
  H4 H 0.49817 0.12823 0.99984 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.74994 0.24994 0.50000 1.00000
  Pt3 Pt 0.25006 0.75006 0.50000 1.00000
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