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Y3ErTe

Alexandria ALEX

Alex-ID: agm005804529 · 空间群: C2/m (#12)

基础信息

化学式
Y3ErTe
Alex-ID
agm005804529
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
316.48
ų
晶胞参数 a
3.7451
Å
晶胞参数 b
9.9697
Å
晶胞参数 c
9.0048
Å
α 角
105.42
°
β 角
102.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3ErTe
Y
6.00 · 60.0%
Er
2.00 · 20.0%
Te
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1887
eV/atom
形成能
-0.3639
eV/atom
校正后总能量
-57.8266
eV
原始总能量
-57.8266
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0247
eV
费米能级态密度
12.9376
总磁矩
0.0005
μB

其他信息

原型 ID

ABC3_2567_spg12

分解产物

YEr5 Y5Er Y3Te2

计算时间

2023-07-06 04:50:03.727023

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: agm005804529).

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 agm005804529
data_agm005804529
_cell_length_a     3.74505
_cell_length_b     9.96971
_cell_length_c     9.00481
_cell_angle_alpha  105.41847
_cell_angle_beta   102.00209
_cell_angle_gamma  90.00000
_cell_volume       316.48241
_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 0.00173 0.20433 0.00347 1.00000
  Y2 Y 0.99827 0.79567 0.99653 1.00000
  Y3 Y 0.32160 0.15479 0.64320 1.00000
  Y4 Y 0.67840 0.84521 0.35680 1.00000
  Y5 Y 0.10058 0.54165 0.20115 1.00000
  Y6 Y 0.89942 0.45835 0.79885 1.00000
  Er1 Er 0.70296 0.34047 0.40592 1.00000
  Er2 Er 0.29704 0.65953 0.59408 1.00000
  Te1 Te 0.86159 0.93047 0.72318 1.00000
  Te2 Te 0.13841 0.06953 0.27682 1.00000
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