导航

HEAS Data Platform · 材料科学计算数据库

ScPaTe2Se

Alexandria ALEX

Alex-ID: agm004990959 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
ScPaTe2Se
Alex-ID
agm004990959
元素数
4
位点数
10
空间群
P4/nmm (#129)
晶系
tetragonal
体积
267.36
ų
晶胞参数 a
4.3045
Å
晶胞参数 b
4.3045
Å
晶胞参数 c
14.4295
Å
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
ScPaTe2Se
Sc
2.00 · 20.0%
Pa
2.00 · 20.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
-1.0456
eV/atom
校正后总能量
-61.6646
eV
原始总能量
-61.6646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.3262
总磁矩
1.8639
μB

其他信息

原型 ID

ABCD2_1540_spg129

分解产物

Pa2Te2Se Pa2Se3 Sc2Te3

计算时间

2022-07-05 02:35:53.783307

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: agm004990959).

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 agm004990959
data_agm004990959
_cell_length_a     4.30452
_cell_length_b     4.30452
_cell_length_c     14.42947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.36231
_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
  Sc1 Sc 0.50000 0.00000 0.08335 1.00000
  Sc2 Sc 0.00000 0.50000 0.91665 1.00000
  Pa1 Pa 0.50000 0.00000 0.63503 1.00000
  Pa2 Pa 0.00000 0.50000 0.36497 1.00000
  Te1 Te 0.00000 0.50000 0.71182 1.00000
  Te2 Te 0.00000 0.50000 0.11754 1.00000
  Te3 Te 0.50000 0.00000 0.88246 1.00000
  Te4 Te 0.50000 0.00000 0.28818 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
获取直接链接