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TbEr(TmTl2)2

Alexandria ALEX

Alex-ID: agm022594589 · 空间群: R-3m (#166)

基础信息

化学式
TbEr(TmTl2)2
Alex-ID
agm022594589
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
215.34
ų
晶胞参数 a
9.2346
Å
晶胞参数 b
9.2346
Å
晶胞参数 c
9.2346
Å
α 角
33.64
°
β 角
33.64
°
γ 角
33.64
°

组成

元素组成(原子分数)
组成信息
化学式
TbEr(TmTl2)2
Tb
1.00 · 12.5%
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
Tl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-0.3160
eV/atom
校正后总能量
-30.1312
eV
原始总能量
-30.1312
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
6.5393
总磁矩
-0.0010
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

TbTm2Tl3 TbEr2Tl3 Er2TmTl3

计算时间

2025-01-22 02:00:54

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: agm022594589).

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 agm022594589
data_agm022594589
_cell_length_a     9.23461
_cell_length_b     9.23461
_cell_length_c     9.23461
_cell_angle_alpha  33.64387
_cell_angle_beta   33.64387
_cell_angle_gamma  33.64387
_cell_volume       215.34041
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.24966 0.24966 0.24966 1.00000
  Tm2 Tm 0.75034 0.75034 0.75034 1.00000
  Tl1 Tl 0.87443 0.87443 0.87443 1.00000
  Tl2 Tl 0.62442 0.62442 0.62442 1.00000
  Tl3 Tl 0.12557 0.12557 0.12557 1.00000
  Tl4 Tl 0.37558 0.37558 0.37558 1.00000
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