Navigation

HEAS Data Platform · Materials Science Database

Ca3AcGa8

Alexandria ALEX

Alex-ID: agm003586342 · Space group: R3m (#160)

Basic Information

Formula
Ca3AcGa8
Alex-ID
agm003586342
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
263.29
ų
Cell a
5.6533
Å
Cell b
5.6533
Å
Cell c
10.0568
Å
α angle
73.68
°
β angle
73.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3AcGa8
Ca
3.00 · 25.0%
Ac
1.00 · 8.3%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.4429
eV/atom
Corrected total energy
-39.6637
eV
Raw total energy
-39.6637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CaGa2 AcGa2

Computed at

2022-04-03 09:16:30.476162

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: agm003586342).

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 agm003586342
data_agm003586342
_cell_length_a     5.65334
_cell_length_b     5.65334
_cell_length_c     10.05685
_cell_angle_alpha  73.67598
_cell_angle_beta   73.67598
_cell_angle_gamma  60.00000
_cell_volume       263.28913
_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 0.37427 0.37427 0.87718 1.00000
  Ca2 Ca 0.00097 0.00097 0.99708 1.00000
  Ca3 Ca 0.49768 0.49768 0.50695 1.00000
  Ac1 Ac 0.87533 0.87533 0.37400 1.00000
  Ga1 Ga 0.94043 0.43975 0.18007 1.00000
  Ga2 Ga 0.43511 0.93603 0.69283 1.00000
  Ga3 Ga 0.43975 0.43975 0.18007 1.00000
  Ga4 Ga 0.93603 0.93603 0.69283 1.00000
  Ga5 Ga 0.18699 0.18699 0.43903 1.00000
  Ga6 Ga 0.68765 0.68765 0.93705 1.00000
  Ga7 Ga 0.43975 0.94043 0.18007 1.00000
  Ga8 Ga 0.93603 0.43511 0.69283 1.00000
Get direct link