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TiH5Rh4

Alexandria ALEX

Alex-ID: agm006541520 · 空间群: P-1 (#2)

基础信息

化学式
TiH5Rh4
Alex-ID
agm006541520
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
177.44
ų
晶胞参数 a
4.6694
Å
晶胞参数 b
5.3608
Å
晶胞参数 c
7.9070
Å
α 角
90.28
°
β 角
116.30
°
γ 角
89.71
°

组成

元素组成(原子分数)
组成信息
化学式
TiH5Rh4
Ti
2.00 · 10.0%
H
10.00 · 50.0%
Rh
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.1202
eV/atom
形成能
-0.1999
eV/atom
校正后总能量
-110.9976
eV
原始总能量
-110.9976
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
9.3436
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_151_spg59

分解产物

H8Rh3 TiH2 TiHRh3

计算时间

2024-02-28 06:36:05.851034

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: agm006541520).

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 agm006541520
data_agm006541520
_cell_length_a     4.66941
_cell_length_b     5.36083
_cell_length_c     7.90698
_cell_angle_alpha  90.27723
_cell_angle_beta   116.29583
_cell_angle_gamma  89.71151
_cell_volume       177.44194
_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 0.84768 0.75815 0.70190 1.00000
  Ti2 Ti 0.15232 0.24185 0.29810 1.00000
  H1 H 0.21417 0.93855 0.95875 1.00000
  H2 H 0.21969 0.54374 0.94201 1.00000
  H3 H 0.72098 0.37765 0.70748 1.00000
  H4 H 0.42227 0.96336 0.58599 1.00000
  H5 H 0.23795 0.44040 0.55337 1.00000
  H6 H 0.57773 0.03664 0.41401 1.00000
  H7 H 0.76205 0.55960 0.44663 1.00000
  H8 H 0.27902 0.62235 0.29252 1.00000
  H9 H 0.78031 0.45626 0.05799 1.00000
  H10 H 0.78583 0.06145 0.04125 1.00000
  Rh1 Rh 0.97354 0.75121 0.05884 1.00000
  Rh2 Rh 0.41593 0.98916 0.80611 1.00000
  Rh3 Rh 0.43626 0.49317 0.79593 1.00000
  Rh4 Rh 0.10709 0.75986 0.45455 1.00000
  Rh5 Rh 0.89291 0.24014 0.54545 1.00000
  Rh6 Rh 0.58407 0.01084 0.19389 1.00000
  Rh7 Rh 0.56374 0.50683 0.20407 1.00000
  Rh8 Rh 0.02646 0.24879 0.94116 1.00000
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