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Y3ErTm

Alexandria ALEX

Alex-ID: agm017495250 · 空间群: C2/m (#12)

基础信息

化学式
Y3ErTm
Alex-ID
agm017495250
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
318.42
ų
晶胞参数 a
11.1055
Å
晶胞参数 b
11.1055
Å
晶胞参数 c
8.4277
Å
α 角
72.84
°
β 角
107.16
°
γ 角
161.27
°

组成

元素组成(原子分数)
组成信息
化学式
Y3ErTm
Y
6.00 · 60.0%
Er
2.00 · 20.0%
Tm
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-0.0019
eV/atom
校正后总能量
-56.8657
eV
原始总能量
-56.8657
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
17.3462
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC3_123_spg12

分解产物

ErTm2 ErTm5 Y5Er

计算时间

2025-03-24 13:11:29

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: agm017495250).

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 agm017495250
data_agm017495250
_cell_length_a     11.10546
_cell_length_b     11.10546
_cell_length_c     8.42771
_cell_angle_alpha  72.84010
_cell_angle_beta   107.15990
_cell_angle_gamma  161.27441
_cell_volume       318.41744
_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 0.98353 0.01647 0.78002 1.00000
  Y2 Y 0.01647 0.98353 0.21998 1.00000
  Y3 Y 0.38313 0.61687 0.98176 1.00000
  Y4 Y 0.61687 0.38313 0.01824 1.00000
  Y5 Y 0.21620 0.78380 0.81407 1.00000
  Y6 Y 0.78380 0.21620 0.18593 1.00000
  Er1 Er 0.81650 0.18350 0.61405 1.00000
  Er2 Er 0.18350 0.81650 0.38595 1.00000
  Tm1 Tm 0.58324 0.41676 0.58297 1.00000
  Tm2 Tm 0.41676 0.58324 0.41703 1.00000
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