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Pa5Te4As

Alexandria ALEX

Alex-ID: agm006100458 · 空间群: C2/m (#12)

基础信息

化学式
Pa5Te4As
Alex-ID
agm006100458
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
278.97
ų
晶胞参数 a
4.1021
Å
晶胞参数 b
4.4647
Å
晶胞参数 c
15.3821
Å
α 角
92.49
°
β 角
97.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa5Te4As
Pa
5.00 · 50.0%
Te
4.00 · 40.0%
As
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0755
eV/atom
形成能
-0.6730
eV/atom
校正后总能量
-71.4394
eV
原始总能量
-71.4394
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
22.2203
总磁矩
3.7266
μB

其他信息

原型 ID

AB4C5_457_spg12

分解产物

PaTe2 Pa7Te Pa3Te3As

计算时间

2023-10-10 22:33:23

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: agm006100458).

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 agm006100458
data_agm006100458
_cell_length_a     4.10212
_cell_length_b     4.46470
_cell_length_c     15.38213
_cell_angle_alpha  92.48935
_cell_angle_beta   97.61652
_cell_angle_gamma  90.00002
_cell_volume       278.96613
_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 0.09012 0.12845 0.18087 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.90988 0.87155 0.81913 1.00000
  Pa4 Pa 0.29244 0.33355 0.58394 1.00000
  Pa5 Pa 0.70756 0.66645 0.41606 1.00000
  Te1 Te 0.39743 0.36690 0.79411 1.00000
  Te2 Te 0.80737 0.83703 0.61403 1.00000
  Te3 Te 0.19263 0.16297 0.38597 1.00000
  Te4 Te 0.60257 0.63310 0.20589 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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