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GdHo2Sc9

Alexandria ALEX

Alex-ID: agm101653441 · Space group: P6/mmm (#191)

Basic Information

Formula
GdHo2Sc9
Alex-ID
agm101653441
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
313.91
ų
Cell a
10.4907
Å
Cell b
10.4907
Å
Cell c
3.2917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdHo2Sc9
Gd
1.00 · 8.3%
Ho
2.00 · 16.7%
Sc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-79.3597
eV
Raw total energy
-79.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.6979
Total magnetisation
7.0400
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Gd3Ho Ho Sc

Computed at

2025-05-21 05:49:38

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: agm101653441).

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 agm101653441
data_agm101653441
_cell_length_a     10.49067
_cell_length_b     10.49067
_cell_length_c     3.29173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94506
_cell_volume       313.90748
_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
  Gd1 Gd 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.83332 0.16668 0.00000 1.00000
  Ho2 Ho 0.16668 0.83332 0.00000 1.00000
  Sc1 Sc 0.67612 0.32388 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.67626 0.85239 0.50000 1.00000
  Sc5 Sc 0.32388 0.67612 0.50000 1.00000
  Sc6 Sc 0.85239 0.67626 0.50000 1.00000
  Sc7 Sc 0.32374 0.14761 0.50000 1.00000
  Sc8 Sc 0.00000 0.50000 0.00000 1.00000
  Sc9 Sc 0.14761 0.32374 0.50000 1.00000
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