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HoEr6In

Alexandria ALEX

Alex-ID: agm005776181 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HoEr6In
Alex-ID
agm005776181
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.08
ų
Cell a
4.8658
Å
Cell b
4.8658
Å
Cell c
9.8870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr6In
Ho
1.00 · 12.5%
Er
6.00 · 75.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.1108
eV/atom
Corrected total energy
-35.6114
eV
Raw total energy
-35.6114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3990
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

HoErIn Er2In HoEr5

Computed at

2023-07-24 21:44:58.889945

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: agm005776181).

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 agm005776181
data_agm005776181
_cell_length_a     4.86576
_cell_length_b     4.86576
_cell_length_c     9.88697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.07988
_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 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.25499 1.00000
  Er4 Er 0.50000 0.00000 0.74501 1.00000
  Er5 Er 0.00000 0.50000 0.25499 1.00000
  Er6 Er 0.00000 0.50000 0.74501 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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