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Tm5Mg2Tl5

Alexandria ALEX

Alex-ID: agm003374530 · 空间群: C2/m (#12)

基础信息

化学式
Tm5Mg2Tl5
Alex-ID
agm003374530
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
320.13
ų
晶胞参数 a
4.9692
Å
晶胞参数 b
6.4109
Å
晶胞参数 c
11.8692
Å
α 角
111.39
°
β 角
90.00
°
γ 角
112.80
°

组成

元素组成(原子分数)
组成信息
化学式
Tm5Mg2Tl5
Tm
5.00 · 41.7%
Mg
2.00 · 16.7%
Tl
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1313
eV/atom
形成能
-0.1598
eV/atom
校正后总能量
-39.2953
eV
原始总能量
-39.2953
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0302
eV
费米能级态密度
8.2296
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_47_spg12

分解产物

TmMgTl TmTl

计算时间

2022-02-08 19:46:17.781930

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: agm003374530).

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 agm003374530
data_agm003374530
_cell_length_a     4.96918
_cell_length_b     6.41088
_cell_length_c     11.86919
_cell_angle_alpha  111.38590
_cell_angle_beta   90.00000
_cell_angle_gamma  112.80264
_cell_volume       320.13404
_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 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.64662 0.29324 0.99125 1.00000
  Tm3 Tm 0.64035 0.28070 0.27347 1.00000
  Tm4 Tm 0.35965 0.71930 0.72653 1.00000
  Tm5 Tm 0.35338 0.70676 0.00875 1.00000
  Mg1 Mg 0.07985 0.15969 0.76419 1.00000
  Mg2 Mg 0.92015 0.84031 0.23581 1.00000
  Tl1 Tl 0.15230 0.30461 0.45921 1.00000
  Tl2 Tl 0.71790 0.43580 0.76888 1.00000
  Tl3 Tl 0.28210 0.56420 0.23112 1.00000
  Tl4 Tl 0.84770 0.69539 0.54079 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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