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Th3TlCo

Alexandria ALEX

Alex-ID: agm005802425 · 空间群: C2/m (#12)

基础信息

化学式
Th3TlCo
Alex-ID
agm005802425
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
277.48
ų
晶胞参数 a
6.1979
Å
晶胞参数 b
6.1979
Å
晶胞参数 c
8.7053
Å
α 角
108.95
°
β 角
95.22
°
γ 角
114.59
°

组成

元素组成(原子分数)
组成信息
化学式
Th3TlCo
Th
6.00 · 60.0%
Tl
2.00 · 20.0%
Co
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0724
eV/atom
形成能
-0.1415
eV/atom
校正后总能量
-64.9295
eV
原始总能量
-64.9295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0234
eV
费米能级态密度
11.6429
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5566_spg2

分解产物

Th7Co3 Th3(TlCo)2 ThTl

计算时间

2023-07-03 12:21:12.804722

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: agm005802425).

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 agm005802425
data_agm005802425
_cell_length_a     6.19793
_cell_length_b     6.19792
_cell_length_c     8.70526
_cell_angle_alpha  108.95374
_cell_angle_beta   95.21642
_cell_angle_gamma  114.58842
_cell_volume       277.48162
_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 0.31521 0.79773 0.11294 1.00000
  Th2 Th 0.68479 0.20227 0.88706 1.00000
  Th3 Th 0.03219 0.18183 0.21402 1.00000
  Th4 Th 0.96781 0.81817 0.78598 1.00000
  Th5 Th 0.69787 0.60508 0.30295 1.00000
  Th6 Th 0.30213 0.39492 0.69705 1.00000
  Tl1 Tl 0.72242 0.22242 0.50000 1.00000
  Tl2 Tl 0.27758 0.77758 0.50000 1.00000
  Co1 Co 0.29817 0.29817 1.00000 1.00000
  Co2 Co 0.70183 0.70183 0.00000 1.00000
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