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Ho3Er6In

Alexandria ALEX

Alex-ID: agm005996873 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ho3Er6In
Alex-ID
agm005996873
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
602.11
ų
晶胞参数 a
5.5031
Å
晶胞参数 b
9.5315
Å
晶胞参数 c
12.5759
Å
α 角
114.11
°
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
Ho3Er6In
Ho
6.00 · 30.0%
Er
12.00 · 60.0%
In
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0373
eV/atom
形成能
-0.0702
eV/atom
校正后总能量
-89.1695
eV
原始总能量
-89.1695
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
28.6437
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_1100_spg11

分解产物

HoErIn HoEr5 Ho2In

计算时间

2023-09-16 00:14:08

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: agm005996873).

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 agm005996873
data_agm005996873
_cell_length_a     5.50314
_cell_length_b     9.53151
_cell_length_c     12.57586
_cell_angle_alpha  114.10711
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       602.11318
_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 0.75000 0.84362 0.36911 1.00000
  Ho2 Ho 0.25000 0.15638 0.63089 1.00000
  Ho3 Ho 0.75000 0.37858 0.77854 1.00000
  Ho4 Ho 0.25000 0.62142 0.22146 1.00000
  Ho5 Ho 0.75000 0.20057 0.97285 1.00000
  Ho6 Ho 0.25000 0.79943 0.02715 1.00000
  Er1 Er 0.75000 0.60794 0.06925 1.00000
  Er2 Er 0.25000 0.39206 0.93075 1.00000
  Er3 Er 0.75000 0.02118 0.17343 1.00000
  Er4 Er 0.25000 0.97882 0.82657 1.00000
  Er5 Er 0.75000 0.97769 0.66875 1.00000
  Er6 Er 0.25000 0.02231 0.33125 1.00000
  Er7 Er 0.75000 0.24546 0.48736 1.00000
  Er8 Er 0.25000 0.75454 0.51264 1.00000
  Er9 Er 0.75000 0.44946 0.29544 1.00000
  Er10 Er 0.25000 0.55054 0.70456 1.00000
  Er11 Er 0.75000 0.78707 0.86131 1.00000
  Er12 Er 0.25000 0.21293 0.13869 1.00000
  In1 In 0.75000 0.61453 0.58276 1.00000
  In2 In 0.25000 0.38547 0.41724 1.00000
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