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PmDyY5Er2

Alexandria ALEX

Alex-ID: agm005154444 · 空间群: Cmc2_1 (#36)

基础信息

化学式
PmDyY5Er2
Alex-ID
agm005154444
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
593.77
ų
晶胞参数 a
5.6213
Å
晶胞参数 b
10.4571
Å
晶胞参数 c
10.4872
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.59
°

组成

元素组成(原子分数)
组成信息
化学式
PmDyY5Er2
Pm
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1637
eV/atom
形成能
0.1567
eV/atom
校正后总能量
-98.7708
eV
原始总能量
-98.7708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
31.0079
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Pm2DyY6 Dy5Er4 PmDyEr4 Y5Er

计算时间

2023-01-26 03:44:10.360788

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: agm005154444).

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 agm005154444
data_agm005154444
_cell_length_a     5.62126
_cell_length_b     10.45707
_cell_length_c     10.48723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.59155
_cell_volume       593.77460
_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
  Pm1 Pm 0.80341 0.60683 0.51439 1.00000
  Pm2 Pm 0.19659 0.39317 0.01439 1.00000
  Dy1 Dy 0.58721 0.17442 0.94939 1.00000
  Dy2 Dy 0.41279 0.82558 0.44939 1.00000
  Y1 Y 0.38908 0.77817 0.02503 1.00000
  Y2 Y 0.72198 0.44395 0.81513 1.00000
  Y3 Y 0.47832 0.95665 0.73730 1.00000
  Y4 Y 0.30107 0.60215 0.70542 1.00000
  Y5 Y 0.98377 0.96754 0.52267 1.00000
  Y6 Y 0.61092 0.22183 0.52503 1.00000
  Y7 Y 0.27802 0.55605 0.31513 1.00000
  Y8 Y 0.52168 0.04335 0.23730 1.00000
  Y9 Y 0.69893 0.39785 0.20542 1.00000
  Y10 Y 0.01623 0.03246 0.02267 1.00000
  Er1 Er 0.88750 0.77499 0.81884 1.00000
  Er2 Er 0.11083 0.22165 0.73579 1.00000
  Er3 Er 0.11250 0.22501 0.31884 1.00000
  Er4 Er 0.88917 0.77835 0.23579 1.00000
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