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Pr2Y3ErSb6

Alexandria ALEX

Alex-ID: agm045397474 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Y3ErSb6
Alex-ID
agm045397474
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
371.92
ų
晶胞参数 a
7.6994
Å
晶胞参数 b
7.6994
Å
晶胞参数 c
7.6884
Å
α 角
80.39
°
β 角
99.61
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Y3ErSb6
Pr
2.00 · 16.7%
Y
3.00 · 25.0%
Er
1.00 · 8.3%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-1.1543
eV/atom
校正后总能量
-72.1054
eV
原始总能量
-72.1053
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3290
eV
费米能级态密度
2.2136
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_594_spg8

分解产物

Y3ErSb4 PrSb

计算时间

2025-02-28 22:09:46

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: agm045397474).

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 agm045397474
data_agm045397474
_cell_length_a     7.69942
_cell_length_b     7.69942
_cell_length_c     7.68835
_cell_angle_alpha  80.38541
_cell_angle_beta   99.61459
_cell_angle_gamma  59.97263
_cell_volume       371.91663
_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 0.33434 0.33434 0.00000 1.00000
  Pr2 Pr 0.66566 0.66566 0.00000 1.00000
  Y1 Y 0.16985 0.16985 0.50000 1.00000
  Y2 Y 0.83015 0.83015 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41082 0.91534 0.25509 1.00000
  Sb2 Sb 0.23943 0.76057 0.74197 1.00000
  Sb3 Sb 0.58918 0.08466 0.74491 1.00000
  Sb4 Sb 0.08466 0.58918 0.25509 1.00000
  Sb5 Sb 0.76057 0.23943 0.25803 1.00000
  Sb6 Sb 0.91534 0.41082 0.74491 1.00000
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