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Ho2Er5Sc2

Alexandria ALEX

Alex-ID: agm009242525 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Er5Sc2
Alex-ID
agm009242525
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.62
ų
Cell a
3.4626
Å
Cell b
5.9866
Å
Cell c
13.3683
Å
α angle
89.83
°
β angle
97.56
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er5Sc2
Ho
2.00 · 22.2%
Er
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-44.2700
eV
Raw total energy
-44.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Ho7Er2 HoErSc4 HoEr5

Computed at

2024-05-10 14:38:28.547158

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: agm009242525).

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 agm009242525
data_agm009242525
_cell_length_a     3.46262
_cell_length_b     5.98659
_cell_length_c     13.36830
_cell_angle_alpha  89.82698
_cell_angle_beta   97.56324
_cell_angle_gamma  106.92577
_cell_volume       262.62278
_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 0.33434 0.89553 0.77390 1.00000
  Ho2 Ho 0.66566 0.10447 0.22610 1.00000
  Er1 Er 0.33703 0.22661 0.44659 1.00000
  Er2 Er 0.66297 0.77339 0.55341 1.00000
  Er3 Er 0.33510 0.55415 0.11501 1.00000
  Er4 Er 0.66490 0.44585 0.88499 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.99993 0.66425 0.33512 1.00000
  Sc2 Sc 0.00007 0.33575 0.66488 1.00000
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