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HoHfSc

Alexandria ALEX

Alex-ID: agm005652534 · Space group: Pmmn (#59)

Basic Information

Formula
HoHfSc
Alex-ID
agm005652534
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
154.03
ų
Cell a
3.2776
Å
Cell b
5.1190
Å
Cell c
9.7478
Å
α angle
90.00
°
β angle
109.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoHfSc
Ho
2.00 · 33.3%
Hf
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0317
eV/atom
Corrected total energy
-41.5365
eV
Raw total energy
-41.5365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.8252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_295_spg59

Decomposition

Hf2Sc Ho Sc

Computed at

2023-06-18 09:40:16.016924

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: agm005652534).

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 agm005652534
data_agm005652534
_cell_length_a     3.27763
_cell_length_b     5.11901
_cell_length_c     9.74784
_cell_angle_alpha  89.99997
_cell_angle_beta   109.65059
_cell_angle_gamma  89.99999
_cell_volume       154.02631
_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 0.63790 0.75000 0.38781 1.00000
  Ho2 Ho 0.36210 0.25000 0.61219 1.00000
  Hf1 Hf 0.80213 0.75000 0.05246 1.00000
  Hf2 Hf 0.19787 0.25000 0.94754 1.00000
  Sc1 Sc 0.01207 0.75000 0.76240 1.00000
  Sc2 Sc 0.98793 0.25000 0.23760 1.00000
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