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Ho3Sc5Cr

Alexandria ALEX

Alex-ID: agm072803772 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho3Sc5Cr
Alex-ID
agm072803772
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.61
ų
Cell a
6.8976
Å
Cell b
6.8976
Å
Cell c
4.9102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc5Cr
Ho
3.00 · 33.3%
Sc
5.00 · 55.6%
Cr
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-53.4211
eV
Raw total energy
-53.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4076
Total magnetisation
1.6083
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Ho Sc Cr

Computed at

2024-09-24 19:41:23.847011

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: agm072803772).

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 agm072803772
data_agm072803772
_cell_length_a     6.89756
_cell_length_b     6.89756
_cell_length_c     4.91022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.61038
_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 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.26336 0.26336 0.00000 1.00000
  Sc3 Sc 0.73664 0.73664 0.00000 1.00000
  Sc4 Sc 0.26336 0.73664 0.00000 1.00000
  Sc5 Sc 0.73664 0.26336 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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