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Ga

Alexandria ALEX

Alex-ID: agm070098103 · Space group: P-1 (#2)

Basic Information

Formula
Ga
Alex-ID
agm070098103
Elements
1
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.86
ų
Cell a
3.1766
Å
Cell b
5.7682
Å
Cell c
7.3459
Å
α angle
110.87
°
β angle
85.76
°
γ angle
115.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga
Ga
6.00 · 100.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-18.0889
eV
Raw total energy
-18.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
1.7077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_133_spg194

Decomposition

Ga

Computed at

2025-04-16 14:50:47

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: agm070098103).

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 agm070098103
data_agm070098103
_cell_length_a     3.17664
_cell_length_b     5.76819
_cell_length_c     7.34591
_cell_angle_alpha  110.86775
_cell_angle_beta   85.76354
_cell_angle_gamma  115.65278
_cell_volume       112.85969
_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 0.62099 0.57152 0.82435 1.00000
  Ga2 Ga 0.37901 0.42848 0.17565 1.00000
  Ga3 Ga 0.95290 0.23846 0.49094 1.00000
  Ga4 Ga 0.04710 0.76154 0.50906 1.00000
  Ga5 Ga 0.71368 0.09458 0.84230 1.00000
  Ga6 Ga 0.28632 0.90542 0.15770 1.00000
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