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TiRe2NiH8

Alexandria ALEX

Alex-ID: agm007463276 · 空间群: C2/m (#12)

基础信息

化学式
TiRe2NiH8
Alex-ID
agm007463276
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
86.84
ų
晶胞参数 a
3.9416
Å
晶胞参数 b
4.6418
Å
晶胞参数 c
5.5415
Å
α 角
107.27
°
β 角
89.65
°
γ 角
115.09
°

组成

元素组成(原子分数)
组成信息
化学式
TiRe2NiH8
Ti
1.00 · 8.3%
Re
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2427
eV/atom
形成能
0.0650
eV/atom
校正后总能量
-63.7132
eV
原始总能量
-63.7132
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
4.3683
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

NiH4 Re3Ni TiH2 H2

计算时间

2025-05-27 08:53:59

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: agm007463276).

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 agm007463276
data_agm007463276
_cell_length_a     3.94156
_cell_length_b     4.64179
_cell_length_c     5.54150
_cell_angle_alpha  107.26885
_cell_angle_beta   89.65394
_cell_angle_gamma  115.08622
_cell_volume       86.83824
_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
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.26928 0.53727 0.85633 1.00000
  Re2 Re 0.73072 0.46273 0.14367 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86919 0.73967 0.44575 1.00000
  H2 H 0.70813 0.42242 0.79453 1.00000
  H3 H 0.13081 0.26033 0.55425 1.00000
  H4 H 0.29187 0.57758 0.20547 1.00000
  H5 H 0.65113 0.81422 0.73837 1.00000
  H6 H 0.34887 0.18578 0.26163 1.00000
  H7 H 0.15911 0.80688 0.73410 1.00000
  H8 H 0.84089 0.19312 0.26590 1.00000
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