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Ca3Al2Ga7

Alexandria ALEX

Alex-ID: agm024320566 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Al2Ga7
Alex-ID
agm024320566
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.88
ų
Cell a
9.5249
Å
Cell b
9.5249
Å
Cell c
9.5249
Å
α angle
34.54
°
β angle
34.54
°
γ angle
34.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Al2Ga7
Ca
3.00 · 25.0%
Al
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-38.8366
eV
Raw total energy
-38.8366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ca(AlGa)2 CaGa4 CaGa2

Computed at

2025-05-15 09:15:00

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: agm024320566).

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 agm024320566
data_agm024320566
_cell_length_a     9.52485
_cell_length_b     9.52485
_cell_length_c     9.52485
_cell_angle_alpha  34.54327
_cell_angle_beta   34.54327
_cell_angle_gamma  34.54327
_cell_volume       247.87963
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.14134 0.14134 0.14134 1.00000
  Ca3 Ca 0.85866 0.85866 0.85866 1.00000
  Al1 Al 0.33630 0.33630 0.33630 1.00000
  Al2 Al 0.66370 0.66370 0.66370 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.07510 0.58618 0.58618 1.00000
  Ga3 Ga 0.58618 0.58618 0.07510 1.00000
  Ga4 Ga 0.58618 0.07510 0.58618 1.00000
  Ga5 Ga 0.92490 0.41382 0.41382 1.00000
  Ga6 Ga 0.41382 0.92490 0.41382 1.00000
  Ga7 Ga 0.41382 0.41382 0.92490 1.00000
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