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Y2Er2Tm5

Alexandria ALEX

Alex-ID: agm003313541 · 空间群: Ima2 (#46)

基础信息

化学式
Y2Er2Tm5
Alex-ID
agm003313541
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
568.43
ų
晶胞参数 a
11.5701
Å
晶胞参数 b
6.6584
Å
晶胞参数 c
9.9496
Å
α 角
109.55
°
β 角
125.55
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Er2Tm5
Y
4.00 · 22.2%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2331
eV/atom
形成能
0.2235
eV/atom
校正后总能量
-84.7956
eV
原始总能量
-84.7956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
32.4017
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C5_261_spg46

分解产物

ErTm2 ErTm5 Y5Er

计算时间

2022-01-22 06:19:49.045425

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: agm003313541).

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 agm003313541
data_agm003313541
_cell_length_a     11.57014
_cell_length_b     6.65838
_cell_length_c     9.94955
_cell_angle_alpha  109.54865
_cell_angle_beta   125.55189
_cell_angle_gamma  90.00000
_cell_volume       568.43216
_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 0.11844 0.68522 0.25449 1.00000
  Y2 Y 0.88156 0.43073 0.74550 1.00000
  Y3 Y 0.63605 0.18522 0.25449 1.00000
  Y4 Y 0.36395 0.93073 0.74551 1.00000
  Er1 Er 1.00000 0.00050 1.00000 1.00000
  Er2 Er 0.50000 0.50050 1.00000 1.00000
  Er3 Er 0.26618 0.36289 0.50000 1.00000
  Er4 Er 0.73382 0.86289 0.50000 1.00000
  Tm1 Tm 0.20777 0.65797 0.89319 1.00000
  Tm2 Tm 0.79223 0.76479 0.10681 1.00000
  Tm3 Tm 0.18542 0.15797 0.89319 1.00000
  Tm4 Tm 0.81458 0.26479 0.10681 1.00000
  Tm5 Tm 0.38137 0.03320 0.28475 1.00000
  Tm6 Tm 0.61863 0.74845 0.71525 1.00000
  Tm7 Tm 0.40339 0.53320 0.28475 1.00000
  Tm8 Tm 0.59661 0.24845 0.71525 1.00000
  Tm9 Tm 0.98875 0.65226 0.50000 1.00000
  Tm10 Tm 0.01125 0.15226 0.50000 1.00000
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