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Y2HoErTl4

Alexandria ALEX

Alex-ID: agm017376372 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Y2HoErTl4
Alex-ID
agm017376372
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
217.93
ų
晶胞参数 a
9.2718
Å
晶胞参数 b
9.2718
Å
晶胞参数 c
9.2718
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
Y2HoErTl4
Y
2.00 · 25.0%
Ho
1.00 · 12.5%
Er
1.00 · 12.5%
Tl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0024
eV/atom
形成能
-0.3500
eV/atom
校正后总能量
-34.3322
eV
原始总能量
-34.3322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
6.6553
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Ho2ErTl3 HoEr2Tl3 YTl

计算时间

2025-02-03 09:00:36

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: agm017376372).

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 agm017376372
data_agm017376372
_cell_length_a     9.27183
_cell_length_b     9.27183
_cell_length_c     9.27183
_cell_angle_alpha  33.64205
_cell_angle_beta   33.64205
_cell_angle_gamma  33.64205
_cell_volume       217.93316
_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 0.24996 0.24996 0.24996 1.00000
  Y2 Y 0.75004 0.75004 0.75004 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87484 0.87484 0.87484 1.00000
  Tl2 Tl 0.62475 0.62475 0.62475 1.00000
  Tl3 Tl 0.12516 0.12516 0.12516 1.00000
  Tl4 Tl 0.37525 0.37525 0.37525 1.00000
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