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Gd6Ho

Alexandria ALEX

Alex-ID: agm005406689 · Space group: Im-3m (#229)

Basic Information

Formula
Gd6Ho
Alex-ID
agm005406689
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
252.67
ų
Cell a
6.8981
Å
Cell b
6.8981
Å
Cell c
6.8981
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd6Ho
Gd
6.00 · 85.7%
Ho
1.00 · 14.3%

Energy & Stability

Energy above hull
1.3367
eV/atom
Formation energy
1.3355
eV/atom
Corrected total energy
-79.7154
eV
Raw total energy
-79.7154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6558
Total magnetisation
43.0931
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Gd3Ho Gd

Computed at

2022-12-15 16:23:12.004886

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: agm005406689).

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 agm005406689
data_agm005406689
_cell_length_a     6.89806
_cell_length_b     6.89806
_cell_length_c     6.89806
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       252.67299
_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 0.25000 0.75000 0.50000 1.00000
  Gd2 Gd 0.50000 0.75000 0.25000 1.00000
  Gd3 Gd 0.25000 0.50000 0.75000 1.00000
  Gd4 Gd 0.75000 0.25000 0.50000 1.00000
  Gd5 Gd 0.50000 0.25000 0.75000 1.00000
  Gd6 Gd 0.75000 0.50000 0.25000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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