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Th6InFe3Cu4Ir

Alexandria ALEX

Alex-ID: agm010667402 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Th6InFe3Cu4Ir
Alex-ID
agm010667402
元素数
5
位点数
15
空间群
P-6m2 (#187)
晶系
hexagonal
体积
327.09
ų
晶胞参数 a
9.8220
Å
晶胞参数 b
9.8220
Å
晶胞参数 c
3.9150
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th6InFe3Cu4Ir
Th
6.00 · 40.0%
In
1.00 · 6.7%
Fe
3.00 · 20.0%
Cu
4.00 · 26.7%
Ir
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1384
eV/atom
形成能
-0.1342
eV/atom
校正后总能量
-100.2063
eV
原始总能量
-100.2063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.7281
总磁矩
4.3689
μB

其他信息

原型 ID

ABC3D4E6_5_spg187

分解产物

Th2Fe7 Th7Fe3 Th2InCu2 ThIr ThCu2

计算时间

2024-07-18 04:40:04.655886

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: agm010667402).

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 agm010667402
data_agm010667402
_cell_length_a     9.82199
_cell_length_b     9.82199
_cell_length_c     3.91505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       327.08939
_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 0.33269 0.16634 0.00000 1.00000
  Th2 Th 0.83366 0.16634 0.00000 1.00000
  Th3 Th 0.83366 0.66731 0.00000 1.00000
  Th4 Th 0.07426 0.53713 0.50000 1.00000
  Th5 Th 0.46287 0.53713 0.50000 1.00000
  Th6 Th 0.46287 0.92574 0.50000 1.00000
  In1 In 0.66667 0.33333 0.50000 1.00000
  Fe1 Fe 0.82530 0.91265 0.50000 1.00000
  Fe2 Fe 0.08735 0.91265 0.50000 1.00000
  Fe3 Fe 0.08735 0.17470 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.64119 0.82059 0.00000 1.00000
  Cu3 Cu 0.17941 0.82059 0.00000 1.00000
  Cu4 Cu 0.17941 0.35881 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
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