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Th2InTc2

Alexandria ALEX

Alex-ID: agm003396383 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Th2InTc2
Alex-ID
agm003396383
元素数
3
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
472.68
ų
晶胞参数 a
7.4375
Å
晶胞参数 b
7.4375
Å
晶胞参数 c
8.5449
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2InTc2
Th
8.00 · 40.0%
In
4.00 · 20.0%
Tc
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0710
eV/atom
形成能
-0.1397
eV/atom
校正后总能量
-156.1801
eV
原始总能量
-156.1801
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
29.2788
总磁矩
0.0052
μB

其他信息

原型 ID

AB2C2_1000_spg136

分解产物

Th11In9Tc4 ThTc2

计算时间

2022-02-12 01:29:35.907466

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: agm003396383).

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 agm003396383
data_agm003396383
_cell_length_a     7.43753
_cell_length_b     7.43753
_cell_length_c     8.54490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.67702
_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
  Th1 Th 0.68533 0.81445 0.50000 1.00000
  Th2 Th 0.31467 0.18555 0.50000 1.00000
  Th3 Th 0.81467 0.31445 0.00000 1.00000
  Th4 Th 0.18533 0.68555 0.00000 1.00000
  Th5 Th 0.81445 0.31467 0.50000 1.00000
  Th6 Th 0.18555 0.68533 0.50000 1.00000
  Th7 Th 0.31445 0.18533 0.00000 1.00000
  Th8 Th 0.68555 0.81467 0.00000 1.00000
  In1 In 0.50000 0.50000 0.24967 1.00000
  In2 In 0.00000 0.00000 0.74967 1.00000
  In3 In 0.50000 0.50000 0.75033 1.00000
  In4 In 0.00000 0.00000 0.25033 1.00000
  Tc1 Tc 0.38723 0.88723 0.25000 1.00000
  Tc2 Tc 0.61277 0.11277 0.25000 1.00000
  Tc3 Tc 0.11277 0.38723 0.75000 1.00000
  Tc4 Tc 0.88723 0.61277 0.75000 1.00000
  Tc5 Tc 0.88723 0.61277 0.25000 1.00000
  Tc6 Tc 0.11277 0.38723 0.25000 1.00000
  Tc7 Tc 0.38723 0.88723 0.75000 1.00000
  Tc8 Tc 0.61277 0.11277 0.75000 1.00000
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