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Gd4MgRu

Alexandria ALEX

Alex-ID: agm005267283 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Gd4MgRu
Alex-ID
agm005267283
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
658.14
ų
Cell a
9.7636
Å
Cell b
9.7636
Å
Cell c
9.7636
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd4MgRu
Gd
16.00 · 66.7%
Mg
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-274.5535
eV
Raw total energy
-274.5535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0489
Total magnetisation
30.8414
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Gd4MgRu

Computed at

2023-05-09 20:26:18.938977

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: agm005267283).

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 agm005267283
data_agm005267283
_cell_length_a     9.76361
_cell_length_b     9.76361
_cell_length_c     9.76361
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       658.13698
_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 0.65527 0.65527 0.03419 1.00000
  Gd2 Gd 0.65527 0.65527 0.65527 1.00000
  Gd3 Gd 0.65527 0.03419 0.65527 1.00000
  Gd4 Gd 0.03419 0.65527 0.65527 1.00000
  Gd5 Gd 0.18751 0.81249 0.18751 1.00000
  Gd6 Gd 0.81249 0.18751 0.81249 1.00000
  Gd7 Gd 0.81249 0.18751 0.18751 1.00000
  Gd8 Gd 0.18751 0.81249 0.81249 1.00000
  Gd9 Gd 0.81249 0.81249 0.18751 1.00000
  Gd10 Gd 0.18751 0.18751 0.81249 1.00000
  Gd11 Gd 0.06214 0.43786 0.06214 1.00000
  Gd12 Gd 0.43786 0.06214 0.43786 1.00000
  Gd13 Gd 0.43786 0.06214 0.06214 1.00000
  Gd14 Gd 0.06214 0.43786 0.43786 1.00000
  Gd15 Gd 0.43786 0.43786 0.06214 1.00000
  Gd16 Gd 0.06214 0.06214 0.43786 1.00000
  Mg1 Mg 0.42076 0.42076 0.73771 1.00000
  Mg2 Mg 0.42076 0.42076 0.42076 1.00000
  Mg3 Mg 0.42076 0.73771 0.42076 1.00000
  Mg4 Mg 0.73771 0.42076 0.42076 1.00000
  Ru1 Ru 0.86120 0.86120 0.41641 1.00000
  Ru2 Ru 0.86120 0.86120 0.86120 1.00000
  Ru3 Ru 0.86120 0.41641 0.86120 1.00000
  Ru4 Ru 0.41641 0.86120 0.86120 1.00000
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