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GdGaRu

Alexandria ALEX

Alex-ID: agm087420136 · Space group: I4/mmm (#139)

Basic Information

Formula
GdGaRu
Alex-ID
agm087420136
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.86
ų
Cell a
7.2944
Å
Cell b
7.2944
Å
Cell c
7.2944
Å
α angle
145.19
°
β angle
145.19
°
γ angle
50.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdGaRu
Gd
2.00 · 33.3%
Ga
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.5503
eV/atom
Corrected total energy
-56.0737
eV
Raw total energy
-56.0737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.9596
Total magnetisation
14.1659
μB

Additional Information

Prototype ID

ABC_253_spg139

Decomposition

GdGaRu

Computed at

2025-03-15 06:31:17

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: agm087420136).

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 agm087420136
data_agm087420136
_cell_length_a     7.29436
_cell_length_b     7.29436
_cell_length_c     7.29436
_cell_angle_alpha  145.19098
_cell_angle_beta   145.19098
_cell_angle_gamma  50.05002
_cell_volume       125.86006
_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 0.35595 0.35595 0.00000 1.00000
  Gd2 Gd 0.64405 0.64405 0.00000 1.00000
  Ga1 Ga 0.10822 0.10822 0.00000 1.00000
  Ga2 Ga 0.89178 0.89178 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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