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Ga

Alexandria ALEX

Alex-ID: agm010160468 · Space group: P-1 (#2)

Basic Information

Formula
Ga
Alex-ID
agm010160468
Elements
1
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.52
ų
Cell a
2.8415
Å
Cell b
6.4414
Å
Cell c
8.4961
Å
α angle
92.40
°
β angle
104.65
°
γ angle
115.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga
Ga
7.00 · 100.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-21.0699
eV
Raw total energy
-21.0699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_914_spg12

Decomposition

Ga

Computed at

2024-03-15 00:57:10.067111

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: agm010160468).

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 agm010160468
data_agm010160468
_cell_length_a     2.84145
_cell_length_b     6.44136
_cell_length_c     8.49605
_cell_angle_alpha  92.40368
_cell_angle_beta   104.65452
_cell_angle_gamma  115.67747
_cell_volume       133.52239
_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 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.94651 0.17130 0.70827 1.00000
  Ga3 Ga 0.05349 0.82870 0.29173 1.00000
  Ga4 Ga 0.55006 0.71230 0.57390 1.00000
  Ga5 Ga 0.44994 0.28770 0.42610 1.00000
  Ga6 Ga 0.99566 0.58466 0.85704 1.00000
  Ga7 Ga 0.00434 0.41534 0.14296 1.00000
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