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Ho(ErSc)5

Alexandria ALEX

Alex-ID: agm003674791 · Space group: P-6m2 (#187)

Basic Information

Formula
Ho(ErSc)5
Alex-ID
agm003674791
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
321.03
ų
Cell a
5.7572
Å
Cell b
5.7572
Å
Cell c
11.1840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ErSc)5
Ho
1.00 · 9.1%
Er
5.00 · 45.5%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
0.2475
eV/atom
Corrected total energy
-56.3281
eV
Raw total energy
-56.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2403
Total magnetisation
2.4053
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

HoErSc4 Er Sc

Computed at

2022-04-13 08:28:09.033400

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: agm003674791).

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 agm003674791
data_agm003674791
_cell_length_a     5.75718
_cell_length_b     5.75718
_cell_length_c     11.18399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.03076
_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 0.33333 0.66667 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.16047 1.00000
  Er2 Er 0.66667 0.33333 0.83953 1.00000
  Er3 Er 0.33333 0.66667 0.31913 1.00000
  Er4 Er 0.33333 0.66667 0.68087 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.32983 0.16492 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.26857 1.00000
  Sc3 Sc 0.83508 0.67017 0.50000 1.00000
  Sc4 Sc 0.83508 0.16492 0.50000 1.00000
  Sc5 Sc 0.00000 0.00000 0.73143 1.00000
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