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Gd6Mg2NO

Alexandria ALEX

Alex-ID: agm079018684 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Gd6Mg2NO
Alex-ID
agm079018684
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
238.00
ų
Cell a
6.9561
Å
Cell b
6.9561
Å
Cell c
6.9561
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd6Mg2NO
Gd
6.00 · 60.0%
Mg
2.00 · 20.0%
N
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.0436
eV/atom
Corrected total energy
-111.0210
eV
Raw total energy
-110.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1664
Total magnetisation
43.9618
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Gd2NO GdMg Gd

Computed at

2025-01-09 19:19:46

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: agm079018684).

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 agm079018684
data_agm079018684
_cell_length_a     6.95612
_cell_length_b     6.95612
_cell_length_c     6.95612
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       238.00475
_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 0.75314 0.75314 0.24686 1.00000
  Gd2 Gd 0.24686 0.24686 0.75314 1.00000
  Gd3 Gd 0.24686 0.75314 0.75314 1.00000
  Gd4 Gd 0.75314 0.24686 0.24686 1.00000
  Gd5 Gd 0.75314 0.24686 0.75314 1.00000
  Gd6 Gd 0.24686 0.75314 0.24686 1.00000
  Mg1 Mg 0.75000 0.75000 0.75000 1.00000
  Mg2 Mg 0.25000 0.25000 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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