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Th6AlCo2

Alexandria ALEX

Alex-ID: agm005807948 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Th6AlCo2
Alex-ID
agm005807948
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
464.88
ų
晶胞参数 a
8.4854
Å
晶胞参数 b
8.4854
Å
晶胞参数 c
8.4854
Å
α 角
102.55
°
β 角
111.53
°
γ 角
114.57
°

组成

元素组成（原子分数）
组成信息
化学式
Th6AlCo2
Th
12.00 · 66.7%
Al
2.00 · 11.1%
Co
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1157
eV/atom
形成能
-0.1458
eV/atom
校正后总能量
-127.6789
eV
原始总能量
-127.6789
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
22.6507
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Th3Co ThAlCo Th

计算时间

2023-07-06 10:54:18.686641

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: agm005807948).

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 agm005807948
data_agm005807948
_cell_length_a     8.48539
_cell_length_b     8.48539
_cell_length_c     8.48539
_cell_angle_alpha  102.54728
_cell_angle_beta   111.53233
_cell_angle_gamma  114.56522
_cell_volume       464.88315
_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 0.52069 0.70349 0.81720 1.00000
  Th2 Th 0.47931 0.29651 0.18280 1.00000
  Th3 Th 0.11371 0.29651 0.81720 1.00000
  Th4 Th 0.88629 0.70349 0.18280 1.00000
  Th5 Th 0.80490 0.75809 0.56298 1.00000
  Th6 Th 0.19510 0.24191 0.43702 1.00000
  Th7 Th 0.19510 0.75809 0.95319 1.00000
  Th8 Th 0.80490 0.24191 0.04681 1.00000
  Th9 Th 0.69283 0.36128 0.66845 1.00000
  Th10 Th 0.30717 0.63872 0.33155 1.00000
  Th11 Th 0.30717 0.97561 0.66845 1.00000
  Th12 Th 0.69283 0.02439 0.33155 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.37117 0.87117 1.00000
  Co2 Co 0.50000 0.62883 0.12883 1.00000
  Co3 Co 0.64942 1.00000 0.64942 1.00000
  Co4 Co 0.35058 0.00000 0.35058 1.00000
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