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TlCuNi2H7

Alexandria ALEX

Alex-ID: agm006771981 · 空间群: I-4m2 (#119)

基础信息

化学式
TlCuNi2H7
Alex-ID
agm006771981
元素数
4
位点数
11
空间群
I-4m2 (#119)
晶系
tetragonal
体积
90.68
ų
晶胞参数 a
7.7905
Å
晶胞参数 b
7.7905
Å
晶胞参数 c
7.7905
Å
α 角
154.01
°
β 角
154.01
°
γ 角
37.09
°

组成

元素组成(原子分数)
组成信息
化学式
TlCuNi2H7
Tl
1.00 · 9.1%
Cu
1.00 · 9.1%
Ni
2.00 · 18.2%
H
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1916
eV/atom
形成能
0.1257
eV/atom
校正后总能量
-39.3895
eV
原始总能量
-39.3895
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
3.2125
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D7_241_spg119

分解产物

Ni3H4 NiH4 TlH3 Cu

计算时间

2024-08-14 06:36:32.405825

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: agm006771981).

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 agm006771981
data_agm006771981
_cell_length_a     7.79055
_cell_length_b     7.79055
_cell_length_c     7.79055
_cell_angle_alpha  154.00847
_cell_angle_beta   154.00847
_cell_angle_gamma  37.08729
_cell_volume       90.67911
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.38075 0.38075 0.00000 1.00000
  Ni2 Ni 0.61925 0.61925 0.00000 1.00000
  H1 H 0.63477 0.13477 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.86523 0.36523 0.50000 1.00000
  H4 H 0.27236 0.27236 0.00000 1.00000
  H5 H 0.12695 0.62695 0.50000 1.00000
  H6 H 0.72764 0.72764 0.00000 1.00000
  H7 H 0.37305 0.87305 0.50000 1.00000
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