导航

HEAS Data Platform · 材料科学计算数据库

Tm3GeRh8

Alexandria ALEX

Alex-ID: agm005998460 · 空间群: R3m (#160)

基础信息

化学式
Tm3GeRh8
Alex-ID
agm005998460
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
207.88
ų
晶胞参数 a
5.2808
Å
晶胞参数 b
5.2808
Å
晶胞参数 c
9.1316
Å
α 角
73.19
°
β 角
73.19
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3GeRh8
Tm
3.00 · 25.0%
Ge
1.00 · 8.3%
Rh
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1225
eV/atom
形成能
-0.5934
eV/atom
校正后总能量
-83.9646
eV
原始总能量
-83.9646
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
7.1130
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

TmRh3 Tm(GeRh2)2 TmRh2

计算时间

2023-09-08 02:30:11.985531

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: agm005998460).

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 agm005998460
data_agm005998460
_cell_length_a     5.28082
_cell_length_b     5.28082
_cell_length_c     9.13157
_cell_angle_alpha  73.19281
_cell_angle_beta   73.19281
_cell_angle_gamma  60.00000
_cell_volume       207.88036
_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
  Tm1 Tm 0.62335 0.62335 0.12996 1.00000
  Tm2 Tm 0.01030 0.01030 0.96910 1.00000
  Tm3 Tm 0.49316 0.49316 0.52053 1.00000
  Ge1 Ge 0.14072 0.14072 0.57784 1.00000
  Rh1 Rh 0.56079 0.05964 0.81878 1.00000
  Rh2 Rh 0.05987 0.56189 0.31837 1.00000
  Rh3 Rh 0.56079 0.56079 0.81878 1.00000
  Rh4 Rh 0.05987 0.05987 0.31837 1.00000
  Rh5 Rh 0.80920 0.80920 0.57240 1.00000
  Rh6 Rh 0.31043 0.31043 0.06871 1.00000
  Rh7 Rh 0.05964 0.56079 0.81878 1.00000
  Rh8 Rh 0.56189 0.05987 0.31837 1.00000
获取直接链接