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UTa2(NiH4)3

Alexandria ALEX

Alex-ID: agm006609331 · 空间群: R-3m (#166)

基础信息

化学式
UTa2(NiH4)3
Alex-ID
agm006609331
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
135.23
ų
晶胞参数 a
5.9354
Å
晶胞参数 b
5.9354
Å
晶胞参数 c
5.9354
Å
α 角
56.31
°
β 角
56.31
°
γ 角
56.31
°

组成

元素组成(原子分数)
组成信息
化学式
UTa2(NiH4)3
U
1.00 · 5.6%
Ta
2.00 · 11.1%
Ni
3.00 · 16.7%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1884
eV/atom
形成能
-0.0380
eV/atom
校正后总能量
-91.9061
eV
原始总能量
-91.9061
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
7.3202
总磁矩
1.6629
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

TaH5 TaH2 TaNiH3 U(NiH3)2

计算时间

2024-07-09 12:45:08.156968

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: agm006609331).

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 agm006609331
data_agm006609331
_cell_length_a     5.93543
_cell_length_b     5.93543
_cell_length_c     5.93543
_cell_angle_alpha  56.30848
_cell_angle_beta   56.30848
_cell_angle_gamma  56.30848
_cell_volume       135.22995
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.39838 0.39838 0.39838 1.00000
  Ta2 Ta 0.60162 0.60162 0.60162 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  H1 H 0.73629 0.17509 0.73629 1.00000
  H2 H 0.17966 0.53897 0.17966 1.00000
  H3 H 0.53897 0.17966 0.17966 1.00000
  H4 H 0.17509 0.73629 0.73629 1.00000
  H5 H 0.17966 0.17966 0.53897 1.00000
  H6 H 0.73629 0.73629 0.17509 1.00000
  H7 H 0.26371 0.82491 0.26371 1.00000
  H8 H 0.82034 0.46103 0.82034 1.00000
  H9 H 0.46103 0.82034 0.82034 1.00000
  H10 H 0.82491 0.26371 0.26371 1.00000
  H11 H 0.82034 0.82034 0.46103 1.00000
  H12 H 0.26371 0.26371 0.82491 1.00000
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