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Pa4Sb3Te4

Alexandria ALEX

Alex-ID: agm003378377 · 空间群: Immm (#71)

基础信息

化学式
Pa4Sb3Te4
Alex-ID
agm003378377
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
321.30
ų
晶胞参数 a
4.0174
Å
晶胞参数 b
8.9551
Å
晶胞参数 c
10.1905
Å
α 角
116.06
°
β 角
101.37
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa4Sb3Te4
Pa
4.00 · 36.4%
Sb
3.00 · 27.3%
Te
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1073
eV/atom
形成能
-0.6256
eV/atom
校正后总能量
-69.8098
eV
原始总能量
-69.8098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
12.1564
总磁矩
2.3099
μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

Pa3Sb2Te3 PaSbTe

计算时间

2022-02-09 06:32:10.373353

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: agm003378377).

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 agm003378377
data_agm003378377
_cell_length_a     4.01741
_cell_length_b     8.95508
_cell_length_c     10.19047
_cell_angle_alpha  116.06466
_cell_angle_beta   101.36835
_cell_angle_gamma  90.00000
_cell_volume       321.30275
_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
  Pa1 Pa 0.26552 0.76552 0.53104 1.00000
  Pa2 Pa 0.73448 0.23448 0.46896 1.00000
  Pa3 Pa 0.50000 0.78008 0.00000 1.00000
  Pa4 Pa 0.50000 0.21992 0.00000 1.00000
  Sb1 Sb 0.09310 0.09310 0.18620 1.00000
  Sb2 Sb 0.90690 0.90690 0.81380 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.33338 0.14703 0.66675 1.00000
  Te2 Te 0.66662 0.48028 0.33325 1.00000
  Te3 Te 0.66662 0.85297 0.33325 1.00000
  Te4 Te 0.33338 0.51972 0.66675 1.00000
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