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Tm4Sc5Tl2

Alexandria ALEX

Alex-ID: agm005683322 · 空间群: R-3m (#166)

基础信息

化学式
Tm4Sc5Tl2
Alex-ID
agm005683322
元素数
3
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
325.03
ų
晶胞参数 a
4.9741
Å
晶胞参数 b
4.9741
Å
晶胞参数 c
15.4390
Å
α 角
80.73
°
β 角
80.73
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm4Sc5Tl2
Tm
4.00 · 36.4%
Sc
5.00 · 45.5%
Tl
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.4078
eV/atom
形成能
0.2576
eV/atom
校正后总能量
-51.4425
eV
原始总能量
-51.4425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
17.5641
总磁矩
3.4831
μB

其他信息

原型 ID

A2B4C5_294_spg166

分解产物

Sc2Tl Tm Sc

计算时间

2023-06-22 14:01:22.442874

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: agm005683322).

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 agm005683322
data_agm005683322
_cell_length_a     4.97408
_cell_length_b     4.97408
_cell_length_c     15.43899
_cell_angle_alpha  80.72980
_cell_angle_beta   80.72982
_cell_angle_gamma  60.00019
_cell_volume       325.03472
_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 0.72286 0.72286 0.83144 1.00000
  Tm2 Tm 0.57192 0.57192 0.28425 1.00000
  Tm3 Tm 0.42808 0.42808 0.71575 1.00000
  Tm4 Tm 0.27714 0.27714 0.16856 1.00000
  Sc1 Sc 0.80229 0.80229 0.59312 1.00000
  Sc2 Sc 0.64882 0.64882 0.05355 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.35118 0.35118 0.94645 1.00000
  Sc5 Sc 0.19771 0.19771 0.40688 1.00000
  Tl1 Tl 0.12672 0.12673 0.61983 1.00000
  Tl2 Tl 0.87328 0.87327 0.38017 1.00000
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