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Th3Co4Pd3

Alexandria ALEX

Alex-ID: agm009178583 · 空间群: Amm2 (#38)

基础信息

化学式
Th3Co4Pd3
Alex-ID
agm009178583
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
182.92
ų
晶胞参数 a
6.5164
Å
晶胞参数 b
6.5164
Å
晶胞参数 c
4.3397
Å
α 角
90.00
°
β 角
90.00
°
γ 角
96.96
°

组成

元素组成(原子分数)
组成信息
化学式
Th3Co4Pd3
Th
3.00 · 30.0%
Co
4.00 · 40.0%
Pd
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.3165
eV/atom
形成能
-0.2019
eV/atom
校正后总能量
-68.3598
eV
原始总能量
-68.3598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0851
eV
费米能级态密度
4.6722
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

Th2Co17 ThCo ThPd3

计算时间

2024-05-28 17:57:43.067398

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: agm009178583).

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 agm009178583
data_agm009178583
_cell_length_a     6.51638
_cell_length_b     6.51638
_cell_length_c     4.33970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.95642
_cell_volume       182.92132
_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 0.55423 0.97530 0.50000 1.00000
  Th2 Th 0.97530 0.55423 0.50000 1.00000
  Th3 Th 0.16649 0.16649 0.00000 1.00000
  Co1 Co 0.58750 0.58750 0.50000 1.00000
  Co2 Co 0.31557 0.31557 0.50000 1.00000
  Co3 Co 0.91412 0.15827 0.50000 1.00000
  Co4 Co 0.15827 0.91412 0.50000 1.00000
  Pd1 Pd 0.80743 0.80743 0.00000 1.00000
  Pd2 Pd 0.33583 0.68528 0.00000 1.00000
  Pd3 Pd 0.68528 0.33583 0.00000 1.00000
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