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Y3Er8Th3

Alexandria ALEX

Alex-ID: agm005690711 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Y3Er8Th3
Alex-ID
agm005690711
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
445.72
ų
晶胞参数 a
5.6073
Å
晶胞参数 b
9.5670
Å
晶胞参数 c
9.5670
Å
α 角
101.50
°
β 角
72.96
°
γ 角
72.96
°

组成

元素组成（原子分数）
组成信息
化学式
Y3Er8Th3
Y
3.00 · 21.4%
Er
8.00 · 57.1%
Th
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1690
eV/atom
形成能
0.1559
eV/atom
校正后总能量
-75.9772
eV
原始总能量
-75.9772
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.3344
总磁矩
-0.0009
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

YEr5 Y5Er Er2Th

计算时间

2023-06-29 13:22:54.610073

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: agm005690711).

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 agm005690711
data_agm005690711
_cell_length_a     5.60728
_cell_length_b     9.56696
_cell_length_c     9.56696
_cell_angle_alpha  101.49977
_cell_angle_beta   72.95913
_cell_angle_gamma  72.95912
_cell_volume       445.71555
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.80601 0.19399 0.19399 1.00000
  Y3 Y 0.19399 0.80601 0.80601 1.00000
  Er1 Er 0.65792 0.11698 0.56718 1.00000
  Er2 Er 0.34208 0.88302 0.43282 1.00000
  Er3 Er 0.65792 0.56718 0.11698 1.00000
  Er4 Er 0.34208 0.43282 0.88302 1.00000
  Er5 Er 0.84242 0.76079 0.55438 1.00000
  Er6 Er 0.15758 0.23921 0.44562 1.00000
  Er7 Er 0.84242 0.55438 0.76079 1.00000
  Er8 Er 0.15758 0.44562 0.23921 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.81421 0.18579 1.00000
  Th3 Th 0.00000 0.18579 0.81421 1.00000
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