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TiCu2NiH4

Alexandria ALEX

Alex-ID: agm007102415 · 空间群: I-4 (#82)

基础信息

化学式
TiCu2NiH4
Alex-ID
agm007102415
元素数
4
位点数
8
空间群
I-4 (#82)
晶系
tetragonal
体积
62.77
ų
晶胞参数 a
4.7462
Å
晶胞参数 b
4.7393
Å
晶胞参数 c
4.3752
Å
α 角
123.12
°
β 角
123.07
°
γ 角
89.69
°

组成

元素组成(原子分数)
组成信息
化学式
TiCu2NiH4
Ni
1.00 · 12.5%
H
4.00 · 50.0%
Cu
2.00 · 25.0%
Ti
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1973
eV/atom
形成能
-0.0609
eV/atom
校正后总能量
-35.4448
eV
原始总能量
-35.4448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0724
eV
费米能级态密度
2.9083
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D4_415_spg82

分解产物

CuH4 TiNiH3 Cu

计算时间

2024-01-03 02:15:43.768342

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: agm007102415).

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 agm007102415
data_agm007102415
_cell_length_a     4.74625
_cell_length_b     4.73932
_cell_length_c     4.37520
_cell_angle_alpha  123.12096
_cell_angle_beta   123.07137
_cell_angle_gamma  89.69191
_cell_volume       62.77400
_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
  Ni1 Ni 0.73601 0.73526 0.47121 1.00000
  H1 H 0.47198 0.57935 0.53029 1.00000
  H2 H 0.89122 0.41056 0.41215 1.00000
  H3 H 0.52109 0.00156 0.41435 1.00000
  H4 H 0.05913 0.95307 0.53227 1.00000
  Cu1 Cu 0.48484 0.98474 0.97052 1.00000
  Cu2 Cu 0.23678 0.23697 0.47271 1.00000
  Ti1 Ti 0.98600 0.48554 0.97060 1.00000
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