Th3Co4

Alexandria ALEX

Alex-ID: agm010098028 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式

Th3Co4

Alex-ID

agm010098028

元素数

位点数

空间群

Pbcm (#57)

晶系

orthorhombic

体积

530.40

Å³

晶胞参数 a

5.0882

晶胞参数 b

7.5882

晶胞参数 c

13.7374

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

Th3Co4

12.00 · 42.9%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0735

eV/atom

形成能

-0.2233

eV/atom

校正后总能量

-209.3025

原始总能量

-209.3025

电子结构

间接带隙

0.0000

直接带隙

0.0252

费米能级态密度

28.0820

总磁矩

0.0007

μB

其他信息

原型 ID

A3B4_2208_spg57

分解产物

Th2Co17 ThCo

计算时间

2024-07-08 15:57:37.709684

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: agm010098028).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010098028
data_agm010098028
_cell_length_a     5.08816
_cell_length_b     7.58824
_cell_length_c     13.73742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.40424
_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 0.61249 0.61548 0.10089 1.00000
  Th2 Th 0.38751 0.38452 0.60089 1.00000
  Th3 Th 0.38751 0.11548 0.39911 1.00000
  Th4 Th 0.61249 0.88452 0.89911 1.00000
  Th5 Th 0.38751 0.38452 0.89911 1.00000
  Th6 Th 0.61249 0.61548 0.39911 1.00000
  Th7 Th 0.61249 0.88452 0.60089 1.00000
  Th8 Th 0.38751 0.11548 0.10089 1.00000
  Th9 Th 0.87642 0.27082 0.25000 1.00000
  Th10 Th 0.12358 0.72918 0.75000 1.00000
  Th11 Th 0.12358 0.77082 0.25000 1.00000
  Th12 Th 0.87642 0.22918 0.75000 1.00000
  Co1 Co 0.08278 0.47367 0.08495 1.00000
  Co2 Co 0.91722 0.52633 0.58495 1.00000
  Co3 Co 0.91722 0.97367 0.41505 1.00000
  Co4 Co 0.08278 0.02633 0.91505 1.00000
  Co5 Co 0.91722 0.52633 0.91505 1.00000
  Co6 Co 0.08278 0.47367 0.41505 1.00000
  Co7 Co 0.08278 0.02633 0.58495 1.00000
  Co8 Co 0.91722 0.97367 0.08495 1.00000
  Co9 Co 0.83128 0.25000 0.00000 1.00000
  Co10 Co 0.16872 0.75000 0.50000 1.00000
  Co11 Co 0.16872 0.75000 0.00000 1.00000
  Co12 Co 0.83128 0.25000 0.50000 1.00000
  Co13 Co 0.36846 0.39670 0.25000 1.00000
  Co14 Co 0.63154 0.60330 0.75000 1.00000
  Co15 Co 0.63154 0.89670 0.25000 1.00000
  Co16 Co 0.36846 0.10330 0.75000 1.00000

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