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Ho2ErTmTl2

Alexandria ALEX

Alex-ID: agm045204231 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
Ho2ErTmTl2
Alex-ID
agm045204231
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
338.23
ų
晶胞参数 a
5.0511
Å
晶胞参数 b
6.7552
Å
晶胞参数 c
9.9126
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho2ErTmTl2
Ho
4.00 · 33.3%
Er
2.00 · 16.7%
Tm
2.00 · 16.7%
Tl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0086
eV/atom
形成能
-0.2600
eV/atom
校正后总能量
-48.9677
eV
原始总能量
-48.9677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
11.5184
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_30_spg26

分解产物

Ho3Er2Tl3 ErTm5 Ho3Tm2Tl3

计算时间

2024-11-10 02:00:37.410672

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: agm045204231).

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 agm045204231
data_agm045204231
_cell_length_a     5.05115
_cell_length_b     6.75522
_cell_length_c     9.91256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.23247
_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
  Ho1 Ho 0.00000 0.05328 0.04006 1.00000
  Ho2 Ho 0.50000 0.33399 0.18880 1.00000
  Ho3 Ho 0.00000 0.55328 0.95994 1.00000
  Ho4 Ho 0.50000 0.83399 0.81120 1.00000
  Er1 Er 0.00000 0.18053 0.68648 1.00000
  Er2 Er 0.00000 0.68053 0.31352 1.00000
  Tm1 Tm 0.50000 0.96238 0.45978 1.00000
  Tm2 Tm 0.50000 0.46238 0.54022 1.00000
  Tl1 Tl 0.50000 0.30067 0.86518 1.00000
  Tl2 Tl 0.00000 0.21476 0.36717 1.00000
  Tl3 Tl 0.50000 0.80067 0.13482 1.00000
  Tl4 Tl 0.00000 0.71476 0.63283 1.00000
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