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Pr2Y5ErSc

Alexandria ALEX

Alex-ID: agm005152689 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2Y5ErSc
Alex-ID
agm005152689
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
587.12
ų
晶胞参数 a
5.5658
Å
晶胞参数 b
10.5549
Å
晶胞参数 c
10.3607
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.29
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Y5ErSc
Pr
4.00 · 22.2%
Y
10.00 · 55.6%
Er
2.00 · 11.1%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1538
eV/atom
形成能
0.1462
eV/atom
校正后总能量
-102.9228
eV
原始总能量
-102.9228
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
26.4149
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

YEr5 Y5Er PrY2 Sc

计算时间

2023-01-19 13:54:03.254397

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: agm005152689).

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 agm005152689
data_agm005152689
_cell_length_a     5.56582
_cell_length_b     10.55488
_cell_length_c     10.36073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28740
_cell_volume       587.12048
_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 0.88803 0.77605 0.81366 1.00000
  Pr2 Pr 0.11666 0.23333 0.73449 1.00000
  Pr3 Pr 0.11197 0.22395 0.31366 1.00000
  Pr4 Pr 0.88334 0.76667 0.23449 1.00000
  Y1 Y 0.36723 0.73446 0.02028 1.00000
  Y2 Y 0.73002 0.46004 0.83098 1.00000
  Y3 Y 0.48337 0.96674 0.74017 1.00000
  Y4 Y 0.29825 0.59650 0.69847 1.00000
  Y5 Y 0.98494 0.96988 0.51416 1.00000
  Y6 Y 0.63277 0.26554 0.52028 1.00000
  Y7 Y 0.26998 0.53996 0.33098 1.00000
  Y8 Y 0.51663 0.03326 0.24017 1.00000
  Y9 Y 0.70175 0.40350 0.19847 1.00000
  Y10 Y 0.01506 0.03012 0.01416 1.00000
  Er1 Er 0.59470 0.18941 0.95505 1.00000
  Er2 Er 0.40530 0.81059 0.45505 1.00000
  Sc1 Sc 0.80878 0.61755 0.51670 1.00000
  Sc2 Sc 0.19122 0.38245 0.01670 1.00000
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