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Tm3TlRh

Alexandria ALEX

Alex-ID: agm005802280 · 空间群: C2/m (#12)

基础信息

化学式
Tm3TlRh
Alex-ID
agm005802280
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
258.39
ų
晶胞参数 a
4.7782
Å
晶胞参数 b
7.6546
Å
晶胞参数 c
8.0262
Å
α 角
71.84
°
β 角
72.68
°
γ 角
71.81
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3TlRh
Tm
6.00 · 60.0%
Tl
2.00 · 20.0%
Rh
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0942
eV/atom
形成能
-0.4921
eV/atom
校正后总能量
-51.1851
eV
原始总能量
-51.1851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0948
eV
费米能级态密度
6.5525
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2089_spg12

分解产物

Tm2TlRh Tm4TlRh

计算时间

2023-07-05 15:13:44.256340

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: agm005802280).

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 agm005802280
data_agm005802280
_cell_length_a     4.77824
_cell_length_b     7.65462
_cell_length_c     8.02623
_cell_angle_alpha  71.83804
_cell_angle_beta   72.68263
_cell_angle_gamma  71.81326
_cell_volume       258.39281
_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 0.86942 0.99136 0.26980 1.00000
  Tm2 Tm 0.13058 0.00864 0.73020 1.00000
  Tm3 Tm 0.59423 0.74699 0.06455 1.00000
  Tm4 Tm 0.40577 0.25301 0.93545 1.00000
  Tm5 Tm 0.86333 0.55998 0.71336 1.00000
  Tm6 Tm 0.13667 0.44002 0.28664 1.00000
  Tl1 Tl 0.40108 0.72841 0.46943 1.00000
  Tl2 Tl 0.59892 0.27159 0.53057 1.00000
  Rh1 Rh 0.22222 0.64184 0.91373 1.00000
  Rh2 Rh 0.77778 0.35816 0.08627 1.00000
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