Navigation

HEAS Data Platform · Materials Science Database

Gd6Mg

Alexandria ALEX

Alex-ID: agm005405969 · Space group: Im-3m (#229)

Basic Information

Formula
Gd6Mg
Alex-ID
agm005405969
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
287.62
ų
Cell a
7.2025
Å
Cell b
7.2025
Å
Cell c
7.2025
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd6Mg
Gd
6.00 · 85.7%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
1.5259
eV/atom
Formation energy
1.4960
eV/atom
Corrected total energy
-75.6077
eV
Raw total energy
-75.6077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8221
Total magnetisation
45.6620
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

GdMg Gd

Computed at

2022-12-15 23:10:13.290618

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: agm005405969).

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 agm005405969
data_agm005405969
_cell_length_a     7.20247
_cell_length_b     7.20247
_cell_length_c     7.20247
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       287.62168
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link