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Ho4Er3In2

Alexandria ALEX

Alex-ID: agm003333293 · 空间群: C2/m (#12)

基础信息

化学式
Ho4Er3In2
Alex-ID
agm003333293
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
261.90
ų
晶胞参数 a
5.2440
Å
晶胞参数 b
6.7451
Å
晶胞参数 c
9.3725
Å
α 角
59.54
°
β 角
73.79
°
γ 角
67.14
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4Er3In2
Ho
4.00 · 44.4%
Er
3.00 · 33.3%
In
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-0.1872
eV/atom
校正后总能量
-39.2265
eV
原始总能量
-39.2265
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
9.6530
总磁矩
0.0208
μB

其他信息

原型 ID

A2B3C4_293_spg12

分解产物

HoErIn HoEr5 Ho2In

计算时间

2022-01-29 15:31:45.720216

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: agm003333293).

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 agm003333293
data_agm003333293
_cell_length_a     5.24402
_cell_length_b     6.74509
_cell_length_c     9.37253
_cell_angle_alpha  59.53711
_cell_angle_beta   73.78895
_cell_angle_gamma  67.13985
_cell_volume       261.89678
_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 0.33133 0.37057 0.96644 1.00000
  Ho2 Ho 0.87899 0.58393 0.65776 1.00000
  Ho3 Ho 0.12101 0.41607 0.34224 1.00000
  Ho4 Ho 0.66867 0.62943 0.03356 1.00000
  Er1 Er 0.57545 0.19508 0.65402 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.42455 0.80492 0.34598 1.00000
  In1 In 0.78799 0.10699 0.31695 1.00000
  In2 In 0.21201 0.89301 0.68305 1.00000
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