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Ho3Er5Re

Alexandria ALEX

Alex-ID: agm072217628 · Space group: P1 (#1)

Basic Information

Formula
Ho3Er5Re
Alex-ID
agm072217628
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.56
ų
Cell a
5.9008
Å
Cell b
6.4731
Å
Cell c
7.0740
Å
α angle
97.10
°
β angle
98.92
°
γ angle
91.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er5Re
Ho
3.00 · 33.3%
Er
5.00 · 55.6%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
0.0807
eV/atom
Corrected total energy
-48.2715
eV
Raw total energy
-48.2715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8366
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C5_345_spg5

Decomposition

Ho7Er2 HoEr5 ErRe2

Computed at

2024-09-24 12:47:42.226551

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: agm072217628).

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 agm072217628
data_agm072217628
_cell_length_a     5.90078
_cell_length_b     6.47314
_cell_length_c     7.07404
_cell_angle_alpha  97.09927
_cell_angle_beta   98.92124
_cell_angle_gamma  91.71173
_cell_volume       264.55724
_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 0.46856 0.57326 0.97224 1.00000
  Ho2 Ho 0.93200 0.35598 0.71552 1.00000
  Ho3 Ho 0.96834 0.82303 0.54947 1.00000
  Er1 Er 0.56624 0.07327 0.28507 1.00000
  Er2 Er 0.48001 0.04866 0.78476 1.00000
  Er3 Er 0.44634 0.57185 0.47484 1.00000
  Er4 Er 0.96608 0.40330 0.19342 1.00000
  Er5 Er 0.02437 0.88806 0.06122 1.00000
  Re1 Re 0.18338 0.16888 0.45348 1.00000
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