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TbTa(H3Os)2

Alexandria ALEX

Alex-ID: agm007805883 · 空间群: C2/c (#15)

基础信息

化学式
TbTa(H3Os)2
Alex-ID
agm007805883
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
190.44
ų
晶胞参数 a
5.6977
Å
晶胞参数 b
5.6977
Å
晶胞参数 c
5.9066
Å
α 角
85.26
°
β 角
85.26
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
TbTa(H3Os)2
Tb
2.00 · 10.0%
Ta
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3706
eV/atom
形成能
-0.0597
eV/atom
校正后总能量
-117.9605
eV
原始总能量
-117.9605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
5.1697
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_755_spg15

分解产物

TaOs7 Ta2H2Os TbH5Os H2

计算时间

2024-05-29 07:52:18.970481

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: agm007805883).

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 agm007805883
data_agm007805883
_cell_length_a     5.69775
_cell_length_b     5.69775
_cell_length_c     5.90660
_cell_angle_alpha  85.26121
_cell_angle_beta   85.26121
_cell_angle_gamma  89.95619
_cell_volume       190.44151
_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 0.64963 0.35037 0.25000 1.00000
  Tb2 Tb 0.35037 0.64963 0.75000 1.00000
  Ta1 Ta 0.13578 0.86422 0.25000 1.00000
  Ta2 Ta 0.86422 0.13578 0.75000 1.00000
  H1 H 0.87000 0.07828 0.09098 1.00000
  H2 H 0.92172 0.13000 0.40902 1.00000
  H3 H 0.13000 0.92172 0.90902 1.00000
  H4 H 0.07828 0.87000 0.59098 1.00000
  H5 H 0.64840 0.84414 0.43206 1.00000
  H6 H 0.15586 0.35160 0.06794 1.00000
  H7 H 0.35160 0.15586 0.56794 1.00000
  H8 H 0.84414 0.64840 0.93206 1.00000
  H9 H 0.43495 0.66460 0.10748 1.00000
  H10 H 0.33540 0.56505 0.39252 1.00000
  H11 H 0.56505 0.33540 0.89252 1.00000
  H12 H 0.66460 0.43495 0.60748 1.00000
  Os1 Os 0.84765 0.67079 0.59932 1.00000
  Os2 Os 0.32921 0.15235 0.90068 1.00000
  Os3 Os 0.15235 0.32921 0.40068 1.00000
  Os4 Os 0.67079 0.84765 0.09932 1.00000
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