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Tl8H4Rh

Alexandria ALEX

Alex-ID: agm098098352 · 空间群: P1 (#1)

基础信息

化学式
Tl8H4Rh
Alex-ID
agm098098352
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
284.78
ų
晶胞参数 a
3.3571
Å
晶胞参数 b
9.7420
Å
晶胞参数 c
9.8277
Å
α 角
62.38
°
β 角
89.94
°
γ 角
89.80
°

组成

元素组成(原子分数)
组成信息
化学式
Tl8H4Rh
Tl
8.00 · 61.5%
H
4.00 · 30.8%
Rh
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1963
eV/atom
形成能
0.1607
eV/atom
校正后总能量
-37.1519
eV
原始总能量
-37.1519
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
4.3121
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_776_spg1

分解产物

H8Rh3 Tl TlH3

计算时间

2025-06-16 00:03:13

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: agm098098352).

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 agm098098352
data_agm098098352
_cell_length_a     3.35712
_cell_length_b     9.74200
_cell_length_c     9.82766
_cell_angle_alpha  62.37713
_cell_angle_beta   89.93952
_cell_angle_gamma  89.80295
_cell_volume       284.77708
_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
  Tl1 Tl 0.79699 0.30799 0.16779 1.00000
  Tl2 Tl 0.80077 0.70351 0.17308 1.00000
  Tl3 Tl 0.81558 0.70768 0.54193 1.00000
  Tl4 Tl 0.79951 0.06679 0.65805 1.00000
  Tl5 Tl 0.28521 0.98402 0.21519 1.00000
  Tl6 Tl 0.27121 0.37775 0.43631 1.00000
  Tl7 Tl 0.42583 0.28908 0.84616 1.00000
  Tl8 Tl 0.30371 0.70110 0.85516 1.00000
  H1 H 0.81498 0.99557 0.95786 1.00000
  H2 H 0.80567 0.55757 0.03589 1.00000
  H3 H 0.23668 0.42747 0.61577 1.00000
  H4 H 0.83086 0.92468 0.56715 1.00000
  Rh1 Rh 0.31299 0.95680 0.92966 1.00000
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