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Ho5Er5In2

Alexandria ALEX

Alex-ID: agm003374765 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Er5In2
Alex-ID
agm003374765
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.23
ų
Cell a
5.0887
Å
Cell b
6.1157
Å
Cell c
16.7977
Å
α angle
125.92
°
β angle
90.00
°
γ angle
114.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er5In2
Ho
5.00 · 41.7%
Er
5.00 · 41.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-51.6402
eV
Raw total energy
-51.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
15.2932
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A2B5C5_72_spg12

Decomposition

HoEr5 Ho2In

Computed at

2022-02-08 18:46:25.188490

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003374765).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003374765
data_agm003374765
_cell_length_a     5.08873
_cell_length_b     6.11569
_cell_length_c     16.79769
_cell_angle_alpha  125.91719
_cell_angle_beta   90.00000
_cell_angle_gamma  114.58474
_cell_volume       363.23304
_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 0.50000 1.00000
  Ho2 Ho 0.62844 0.25688 0.96119 1.00000
  Ho3 Ho 0.72648 0.45295 0.32058 1.00000
  Ho4 Ho 0.27352 0.54705 0.67942 1.00000
  Ho5 Ho 0.37156 0.74312 0.03881 1.00000
  Er1 Er 0.12076 0.24152 0.42028 1.00000
  Er2 Er 0.64884 0.29768 0.76215 1.00000
  Er3 Er 0.35116 0.70232 0.23785 1.00000
  Er4 Er 0.87924 0.75848 0.57972 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00959 0.01919 0.81179 1.00000
  In2 In 0.99041 0.98081 0.18821 1.00000
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