Navigation

HEAS Data Platform · Materials Science Database

Ca2MgAl3

Alexandria ALEX

Alex-ID: agm005686537 · Space group: R-3m (#166)

Basic Information

Formula
Ca2MgAl3
Alex-ID
agm005686537
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.20
ų
Cell a
5.8015
Å
Cell b
5.8015
Å
Cell c
5.7724
Å
α angle
90.14
°
β angle
119.95
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgAl3
Ca
2.00 · 33.3%
Mg
1.00 · 16.7%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-18.3919
eV
Raw total energy
-18.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CaMg2 CaAl2

Computed at

2023-08-22 15:31:58.380210

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: agm005686537).

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 agm005686537
data_agm005686537
_cell_length_a     5.80149
_cell_length_b     5.80149
_cell_length_c     5.77239
_cell_angle_alpha  90.14163
_cell_angle_beta   119.94656
_cell_angle_gamma  120.05642
_cell_volume       137.20181
_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 0.75505 0.37746 0.13251 1.00000
  Ca2 Ca 0.24495 0.62254 0.86749 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
Get direct link