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Pr2ScAgTe5

Alexandria ALEX

Alex-ID: agm005159975 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2ScAgTe5
Alex-ID
agm005159975
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
541.13
ų
晶胞参数 a
4.3601
Å
晶胞参数 b
9.7047
Å
晶胞参数 c
13.1240
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2ScAgTe5
Pr
4.00 · 22.2%
Sc
2.00 · 11.1%
Ag
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-1.1474
eV/atom
校正后总能量
-89.5711
eV
原始总能量
-89.5711
eV

电子结构

间接带隙
0.1798
eV
直接带隙
0.1798
eV
费米能级态密度
0.1710
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Pr2Te3 Sc2Te3 Pr8Te15 Ag

计算时间

2023-01-19 13:53:56.374508

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: agm005159975).

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 agm005159975
data_agm005159975
_cell_length_a     4.36015
_cell_length_b     9.70471
_cell_length_c     13.12399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.98176
_cell_volume       541.13484
_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
  Pr1 Pr 0.87317 0.74634 0.80582 1.00000
  Pr2 Pr 0.11178 0.22357 0.68861 1.00000
  Pr3 Pr 0.12683 0.25366 0.30582 1.00000
  Pr4 Pr 0.88822 0.77643 0.18861 1.00000
  Sc1 Sc 0.81013 0.62026 0.51110 1.00000
  Sc2 Sc 0.18987 0.37974 0.01110 1.00000
  Ag1 Ag 0.57196 0.14393 0.95762 1.00000
  Ag2 Ag 0.42804 0.85607 0.45762 1.00000
  Te1 Te 0.35019 0.70039 0.00033 1.00000
  Te2 Te 0.69775 0.39550 0.84609 1.00000
  Te3 Te 0.49794 0.99588 0.77844 1.00000
  Te4 Te 0.28555 0.57111 0.66129 1.00000
  Te5 Te 0.95416 0.90832 0.57467 1.00000
  Te6 Te 0.64981 0.29961 0.50033 1.00000
  Te7 Te 0.30225 0.60450 0.34609 1.00000
  Te8 Te 0.50206 0.00412 0.27844 1.00000
  Te9 Te 0.71445 0.42889 0.16129 1.00000
  Te10 Te 0.04584 0.09168 0.07467 1.00000
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