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SbTe3Pd2

Alexandria ALEX

Alex-ID: agm005698190 · 空间群: P-3m1 (#164)

基础信息

化学式
SbTe3Pd2
Alex-ID
agm005698190
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
298.78
ų
晶胞参数 a
8.2189
Å
晶胞参数 b
8.2187
Å
晶胞参数 c
5.1073
Å
α 角
90.06
°
β 角
90.06
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SbTe3Pd2
Sb
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0353
eV/atom
形成能
-0.3154
eV/atom
校正后总能量
-51.6512
eV
原始总能量
-51.6512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
7.1060
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_164_spg164

分解产物

SbTePd Te2Pd

计算时间

2023-08-24 04:04:05.863458

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: agm005698190).

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 agm005698190
data_agm005698190
_cell_length_a     8.21892
_cell_length_b     8.21868
_cell_length_c     5.10730
_cell_angle_alpha  90.05530
_cell_angle_beta   90.05634
_cell_angle_gamma  60.00235
_cell_volume       298.77827
_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
  Sb1 Sb 0.33352 0.33351 0.28234 1.00000
  Sb2 Sb 0.66648 0.66649 0.71766 1.00000
  Te1 Te 0.17118 0.65718 0.73713 1.00000
  Te2 Te 0.65718 0.17119 0.73713 1.00000
  Te3 Te 0.17121 0.17121 0.73733 1.00000
  Te4 Te 0.34282 0.82881 0.26287 1.00000
  Te5 Te 0.82882 0.34282 0.26287 1.00000
  Te6 Te 0.82879 0.82879 0.26267 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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