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Ho(TiH4)3

Alexandria ALEX

Alex-ID: agm079374474 · 空间群: Cm (#8)

基础信息

化学式
Ho(TiH4)3
Alex-ID
agm079374474
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
106.21
ų
晶胞参数 a
4.9053
Å
晶胞参数 b
4.8918
Å
晶胞参数 c
4.5068
Å
α 角
91.12
°
β 角
91.18
°
γ 角
79.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ho(TiH4)3
Ho
1.00 · 6.3%
Ti
3.00 · 18.8%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1362
eV/atom
形成能
-0.3791
eV/atom
校正后总能量
-73.2053
eV
原始总能量
-73.2053
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
4.3943
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_449_spg8

分解产物

HoH11 HoH3 TiH2

计算时间

2025-05-27 14:17:16

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: agm079374474).

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 agm079374474
data_agm079374474
_cell_length_a     4.90534
_cell_length_b     4.89177
_cell_length_c     4.50679
_cell_angle_alpha  91.11663
_cell_angle_beta   91.17643
_cell_angle_gamma  79.25071
_cell_volume       106.21068
_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
  Ho1 Ho 0.50036 0.43629 0.45269 1.00000
  Ti1 Ti 0.99497 0.93306 0.43141 1.00000
  Ti2 Ti 0.01108 0.44863 0.96186 1.00000
  Ti3 Ti 0.50472 0.94634 0.96211 1.00000
  H1 H 0.25219 0.74321 0.72717 1.00000
  H2 H 0.03854 0.54624 0.36911 1.00000
  H3 H 0.89517 0.83690 0.05744 1.00000
  H4 H 0.80953 0.19281 0.72636 1.00000
  H5 H 0.64117 0.57625 0.03001 1.00000
  H6 H 0.40806 0.34072 0.96049 1.00000
  H7 H 0.83120 0.23004 0.19153 1.00000
  H8 H 0.28773 0.76349 0.18828 1.00000
  H9 H 0.78192 0.71951 0.68754 1.00000
  H10 H 0.21344 0.15068 0.19808 1.00000
  H11 H 0.22102 0.15809 0.68716 1.00000
  H12 H 0.60890 0.97774 0.36877 1.00000
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