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GaReAg2

Alexandria ALEX

Alex-ID: agm002065415 · Space group: Cm (#8)

Basic Information

Formula
GaReAg2
Alex-ID
agm002065415
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.08
ų
Cell a
4.1190
Å
Cell b
4.7389
Å
Cell c
7.8601
Å
α angle
87.55
°
β angle
75.05
°
γ angle
64.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaReAg2
Ga
2.00 · 25.0%
Re
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
0.2574
eV/atom
Corrected total energy
-40.3009
eV
Raw total energy
-40.3009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1164
eV
DOS at Fermi level
2.3953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4728_spg8

Decomposition

Ag Ga4Re Re

Computed at

2021-11-08 18:29:18.013596

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: agm002065415).

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 agm002065415
data_agm002065415
_cell_length_a     4.11902
_cell_length_b     4.73892
_cell_length_c     7.86005
_cell_angle_alpha  87.54977
_cell_angle_beta   75.04942
_cell_angle_gamma  64.24492
_cell_volume       133.08197
_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
  Ga1 Ga 0.44438 0.31538 0.95627 1.00000
  Ga2 Ga 0.07156 0.88009 0.12761 1.00000
  Re1 Re 0.80542 0.68963 0.85996 1.00000
  Re2 Re 0.16581 0.03277 0.79270 1.00000
  Ag1 Ag 0.71186 0.50703 0.22138 1.00000
  Ag2 Ag 0.31689 0.15017 0.36938 1.00000
  Ag3 Ag 0.56080 0.42606 0.60843 1.00000
  Ag4 Ag 0.93308 0.79560 0.49311 1.00000
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