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HoEr3Th2

Alexandria ALEX

Alex-ID: agm020658768 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
HoEr3Th2
Alex-ID
agm020658768
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
375.69
ų
晶胞参数 a
7.0318
Å
晶胞参数 b
5.0249
Å
晶胞参数 c
10.6335
Å
α 角
90.00
°
β 角
89.21
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
HoEr3Th2
Ho
2.00 · 16.7%
Er
6.00 · 50.0%
Th
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0506
eV/atom
形成能
0.0342
eV/atom
校正后总能量
-65.8129
eV
原始总能量
-65.8129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
16.2423
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2965_spg15

分解产物

Ho2Th Er2Th

计算时间

2025-04-14 01:41:46

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: agm020658768).

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 agm020658768
data_agm020658768
_cell_length_a     7.03178
_cell_length_b     5.02492
_cell_length_c     10.63351
_cell_angle_alpha  90.00000
_cell_angle_beta   89.20632
_cell_angle_gamma  90.00000
_cell_volume       375.69036
_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 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24779 0.50000 0.16700 1.00000
  Er2 Er 0.75221 0.50000 0.83300 1.00000
  Er3 Er 0.75591 0.50000 0.49998 1.00000
  Er4 Er 0.49500 0.00000 0.66846 1.00000
  Er5 Er 0.24409 0.50000 0.50002 1.00000
  Er6 Er 0.50500 0.00000 0.33154 1.00000
  Th1 Th 0.99643 0.00000 0.33282 1.00000
  Th2 Th 0.24792 0.50000 0.83204 1.00000
  Th3 Th 0.75208 0.50000 0.16796 1.00000
  Th4 Th 0.00357 0.00000 0.66718 1.00000
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