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Th(Ta2H)4

Alexandria ALEX

Alex-ID: agm097441256 · 空间群: P1 (#1)

基础信息

化学式
Th(Ta2H)4
Alex-ID
agm097441256
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
185.32
ų
晶胞参数 a
3.0078
Å
晶胞参数 b
8.4398
Å
晶胞参数 c
8.4098
Å
α 角
60.24
°
β 角
90.24
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Th(Ta2H)4
Th
1.00 · 7.7%
Ta
8.00 · 61.5%
H
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.2112
eV/atom
形成能
-0.0193
eV/atom
校正后总能量
-115.4531
eV
原始总能量
-115.4531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0677
eV
费米能级态密度
7.8152
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_352_spg2

分解产物

Ta2H ThH3 Ta

计算时间

2025-06-16 00:00:07

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: agm097441256).

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 agm097441256
data_agm097441256
_cell_length_a     3.00781
_cell_length_b     8.43980
_cell_length_c     8.40981
_cell_angle_alpha  60.23592
_cell_angle_beta   90.23955
_cell_angle_gamma  89.99209
_cell_volume       185.31981
_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 0.85273 0.04311 0.99622 1.00000
  Ta1 Ta 0.52727 0.04515 0.33400 1.00000
  Ta2 Ta 0.53113 0.69141 0.99702 1.00000
  Ta3 Ta 0.85876 0.70277 0.66301 1.00000
  Ta4 Ta 0.52653 0.37960 0.66386 1.00000
  Ta5 Ta 0.19758 0.69889 0.34434 1.00000
  Ta6 Ta 0.85119 0.36331 0.33033 1.00000
  Ta7 Ta 0.18250 0.36888 0.00811 1.00000
  Ta8 Ta 0.19155 0.03958 0.66110 1.00000
  H1 H 0.03808 0.74415 0.10115 1.00000
  H2 H 0.67562 0.52968 0.90470 1.00000
  H3 H 0.03248 0.44510 0.49818 1.00000
  H4 H 0.03458 0.94838 0.49798 1.00000
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