导航

HEAS Data Platform · 材料科学计算数据库

Y2Er4Sc5

Alexandria ALEX

Alex-ID: agm005676441 · 空间群: C2/m (#12)

基础信息

化学式
Y2Er4Sc5
Alex-ID
agm005676441
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
310.64
ų
晶胞参数 a
3.5502
Å
晶胞参数 b
8.6447
Å
晶胞参数 c
11.9480
Å
α 角
120.67
°
β 角
98.54
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Er4Sc5
Y
2.00 · 18.2%
Er
4.00 · 36.4%
Sc
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0579
eV/atom
形成能
0.0546
eV/atom
校正后总能量
-62.2351
eV
原始总能量
-62.2351
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
18.8486
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B4C5_290_spg12

分解产物

YEr5 Y5Er Sc

计算时间

2023-06-22 15:21:57.274158

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: agm005676441).

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 agm005676441
data_agm005676441
_cell_length_a     3.55016
_cell_length_b     8.64474
_cell_length_c     11.94801
_cell_angle_alpha  120.67389
_cell_angle_beta   98.54498
_cell_angle_gamma  90.00385
_cell_volume       310.63816
_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 0.61687 0.73762 0.23386 1.00000
  Y2 Y 0.38313 0.26238 0.76614 1.00000
  Er1 Er 0.67483 0.43449 0.34998 1.00000
  Er2 Er 0.02867 0.34518 0.05744 1.00000
  Er3 Er 0.32517 0.56551 0.65002 1.00000
  Er4 Er 0.97133 0.65482 0.94256 1.00000
  Sc1 Sc 0.11766 0.05717 0.23544 1.00000
  Sc2 Sc 0.88234 0.94283 0.76456 1.00000
  Sc3 Sc 0.25394 0.83908 0.50790 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.74606 0.16092 0.49210 1.00000
获取直接链接