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Y8Er5Tm

Alexandria ALEX

Alex-ID: agm006100366 · 空间群: I-4 (#82)

基础信息

化学式
Y8Er5Tm
Alex-ID
agm006100366
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
458.34
ų
晶胞参数 a
8.4177
Å
晶胞参数 b
8.4178
Å
晶胞参数 c
8.4177
Å
α 角
110.90
°
β 角
106.66
°
γ 角
110.90
°

组成

元素组成(原子分数)
组成信息
化学式
Y8Er5Tm
Y
8.00 · 57.1%
Er
5.00 · 35.7%
Tm
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.2616
eV/atom
形成能
0.2546
eV/atom
校正后总能量
-75.4261
eV
原始总能量
-75.4261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
21.8635
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_147_spg82

分解产物

Er2Tm Er5Tm Y5Er

计算时间

2023-08-11 09:25:15.562479

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: agm006100366).

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 agm006100366
data_agm006100366
_cell_length_a     8.41767
_cell_length_b     8.41784
_cell_length_c     8.41767
_cell_angle_alpha  110.89587
_cell_angle_beta   106.65636
_cell_angle_gamma  110.89667
_cell_volume       458.33798
_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 0.16578 0.73906 0.07844 1.00000
  Y2 Y 0.92157 0.08734 0.66062 1.00000
  Y3 Y 0.72895 0.25240 0.33539 1.00000
  Y4 Y 0.66461 0.39356 0.91701 1.00000
  Y5 Y 0.52345 0.60644 0.27106 1.00000
  Y6 Y 0.57328 0.91266 0.83423 1.00000
  Y7 Y 0.33938 0.26094 0.42672 1.00000
  Y8 Y 0.08299 0.74760 0.47655 1.00000
  Er1 Er 0.03441 0.32022 0.13577 1.00000
  Er2 Er 0.86423 0.89863 0.18444 1.00000
  Er3 Er 0.81555 0.67978 0.71419 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.28581 0.10137 0.96559 1.00000
  Tm1 Tm 0.25000 0.50000 0.75000 1.00000
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