导航

HEAS Data Platform · 材料科学计算数据库

YHo2ErTl4

Alexandria ALEX

Alex-ID: agm024387233 · 空间群: R-3m (#166)

基础信息

化学式
YHo2ErTl4
Alex-ID
agm024387233
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
217.18
ų
晶胞参数 a
9.2623
Å
晶胞参数 b
9.2623
Å
晶胞参数 c
9.2623
Å
α 角
33.64
°
β 角
33.64
°
γ 角
33.64
°

组成

元素组成(原子分数)
组成信息
化学式
YHo2ErTl4
Y
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Tl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.3384
eV/atom
校正后总能量
-32.3551
eV
原始总能量
-32.3551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
6.6133
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Ho2ErTl3 YTl

计算时间

2024-12-06 11:08:38

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: agm024387233).

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 agm024387233
data_agm024387233
_cell_length_a     9.26229
_cell_length_b     9.26229
_cell_length_c     9.26229
_cell_angle_alpha  33.63530
_cell_angle_beta   33.63530
_cell_angle_gamma  33.63530
_cell_volume       217.18178
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.24975 0.24975 0.24975 1.00000
  Ho2 Ho 0.75025 0.75025 0.75025 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87448 0.87448 0.87448 1.00000
  Tl2 Tl 0.62446 0.62446 0.62446 1.00000
  Tl3 Tl 0.12552 0.12552 0.12552 1.00000
  Tl4 Tl 0.37554 0.37554 0.37554 1.00000
获取直接链接