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Ti(H2Rh)4

Alexandria ALEX

Alex-ID: agm006567640 · 空间群: P-1 (#2)

基础信息

化学式
Ti(H2Rh)4
Alex-ID
agm006567640
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
100.30
ų
晶胞参数 a
4.9329
Å
晶胞参数 b
4.8970
Å
晶胞参数 c
5.2697
Å
α 角
94.91
°
β 角
124.41
°
γ 角
100.72
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(H2Rh)4
Ti
1.00 · 7.7%
H
8.00 · 61.5%
Rh
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0494
eV/atom
形成能
-0.1970
eV/atom
校正后总能量
-65.7800
eV
原始总能量
-65.7800
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0703
eV
费米能级态密度
3.9728
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_155_spg12

分解产物

H8Rh3 TiH2 TiHRh3

计算时间

2024-03-01 01:08:20.340328

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: agm006567640).

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 agm006567640
data_agm006567640
_cell_length_a     4.93288
_cell_length_b     4.89704
_cell_length_c     5.26975
_cell_angle_alpha  94.90763
_cell_angle_beta   124.40976
_cell_angle_gamma  100.71793
_cell_volume       100.29703
_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
  H1 H 0.70144 0.42482 0.67345 1.00000
  H2 H 0.58439 0.26108 0.96286 1.00000
  H3 H 0.04546 0.76787 0.45158 1.00000
  H4 H 0.81484 0.79344 0.87489 1.00000
  H5 H 0.18516 0.20656 0.12511 1.00000
  H6 H 0.95454 0.23213 0.54842 1.00000
  H7 H 0.41561 0.73892 0.03714 1.00000
  H8 H 0.29856 0.57518 0.32655 1.00000
  Rh1 Rh 0.85577 0.02302 0.18022 1.00000
  Rh2 Rh 0.14423 0.97698 0.81978 1.00000
  Rh3 Rh 0.61804 0.48540 0.31535 1.00000
  Rh4 Rh 0.38196 0.51460 0.68465 1.00000
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