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Th2ZnCd3

Alexandria ALEX

Alex-ID: agm017165371 · 空间群: Imm2 (#44)

基础信息

化学式
Th2ZnCd3
Alex-ID
agm017165371
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
148.28
ų
晶胞参数 a
6.0597
Å
晶胞参数 b
6.0597
Å
晶胞参数 c
6.8516
Å
α 角
55.59
°
β 角
124.41
°
γ 角
131.29
°

组成

元素组成(原子分数)
组成信息
化学式
Th2ZnCd3
Th
2.00 · 33.3%
Zn
1.00 · 16.7%
Cd
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-0.1650
eV/atom
校正后总能量
-19.8838
eV
原始总能量
-19.8838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0168
eV
费米能级态密度
5.0409
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

ThZn2 ThCd2

计算时间

2025-04-13 18:22:11

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: agm017165371).

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 agm017165371
data_agm017165371
_cell_length_a     6.05969
_cell_length_b     6.05969
_cell_length_c     6.85160
_cell_angle_alpha  55.59003
_cell_angle_beta   124.40997
_cell_angle_gamma  131.28521
_cell_volume       148.28282
_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 0.50007 0.49993 0.25014 1.00000
  Th2 Th 0.49982 0.50018 0.74944 1.00000
  Zn1 Zn 0.16792 0.83208 0.66843 1.00000
  Cd1 Cd 0.84014 0.15986 0.34015 1.00000
  Cd2 Cd 0.82716 0.17284 0.82696 1.00000
  Cd3 Cd 0.16564 0.83436 0.16489 1.00000
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