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TmReTc2

Alexandria ALEX

Alex-ID: agm005683304 · 空间群: I4_1/amd (#141)

基础信息

化学式
TmReTc2
Alex-ID
agm005683304
元素数
3
位点数
16
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
378.02
ų
晶胞参数 a
9.1683
Å
晶胞参数 b
9.1714
Å
晶胞参数 c
6.6605
Å
α 角
90.00
°
β 角
90.00
°
γ 角
42.45
°

组成

元素组成(原子分数)
组成信息
化学式
TmReTc2
Tm
4.00 · 25.0%
Re
4.00 · 25.0%
Tc
8.00 · 50.0%

能量与稳定性

凸包上方能量
1.1049
eV/atom
形成能
0.9019
eV/atom
校正后总能量
-136.1767
eV
原始总能量
-136.1767
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
11.2710
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9009_spg74

分解产物

TmRe2 Tc TmTc2

计算时间

2023-07-13 17:01:31.109395

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: agm005683304).

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 agm005683304
data_agm005683304
_cell_length_a     9.16826
_cell_length_b     9.17139
_cell_length_c     6.66050
_cell_angle_alpha  90.00019
_cell_angle_beta   90.00019
_cell_angle_gamma  42.45189
_cell_volume       378.01972
_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 0.00000 0.25000 0.62465 1.00000
  Tm2 Tm 0.50000 0.75000 0.12472 1.00000
  Tm3 Tm 1.00000 0.75000 0.37535 1.00000
  Tm4 Tm 0.50000 0.25000 0.87528 1.00000
  Re1 Re 0.50000 0.75000 0.62489 1.00000
  Re2 Re 0.50000 0.25000 0.37511 1.00000
  Re3 Re 1.00000 0.25000 0.12464 1.00000
  Re4 Re 0.00000 0.75000 0.87536 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Tc3 Tc 0.25012 0.74984 0.75012 1.00000
  Tc4 Tc 0.74988 0.25016 0.24988 1.00000
  Tc5 Tc 0.74988 0.75016 0.75012 1.00000
  Tc6 Tc 0.25012 0.24984 0.24988 1.00000
  Tc7 Tc 0.00000 0.50000 0.00000 1.00000
  Tc8 Tc 0.50000 0.00000 0.50000 1.00000
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