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HoScOs

Alexandria ALEX

Alex-ID: agm069934317 · Space group: Pnma (#62)

Basic Information

Formula
HoScOs
Alex-ID
agm069934317
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
258.06
ų
Cell a
4.1575
Å
Cell b
7.2597
Å
Cell c
8.5501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScOs
Ho
4.00 · 33.3%
Sc
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3759
eV/atom
Corrected total energy
-93.0701
eV
Raw total energy
-93.0701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
3.7273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

HoScOs

Computed at

2025-03-13 00:04:56

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: agm069934317).

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 agm069934317
data_agm069934317
_cell_length_a     4.15745
_cell_length_b     7.25971
_cell_length_c     8.55015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.05963
_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 0.75000 0.97206 0.32793 1.00000
  Ho2 Ho 0.75000 0.47206 0.17207 1.00000
  Ho3 Ho 0.25000 0.52794 0.82793 1.00000
  Ho4 Ho 0.25000 0.02794 0.67207 1.00000
  Sc1 Sc 0.75000 0.35755 0.55984 1.00000
  Sc2 Sc 0.75000 0.85755 0.94016 1.00000
  Sc3 Sc 0.25000 0.14245 0.05984 1.00000
  Sc4 Sc 0.25000 0.64245 0.44016 1.00000
  Os1 Os 0.25000 0.26740 0.37319 1.00000
  Os2 Os 0.75000 0.73260 0.62681 1.00000
  Os3 Os 0.75000 0.23260 0.87319 1.00000
  Os4 Os 0.25000 0.76740 0.12681 1.00000
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