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Ca4MgAl

Alexandria ALEX

Alex-ID: agm003750263 · Space group: R-3m (#166)

Basic Information

Formula
Ca4MgAl
Alex-ID
agm003750263
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.68
ų
Cell a
5.4496
Å
Cell b
5.4516
Å
Cell c
9.4320
Å
α angle
73.07
°
β angle
73.21
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4MgAl
Ca
4.00 · 66.7%
Mg
1.00 · 16.7%
Al
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
0.0762
eV/atom
Corrected total energy
-12.8914
eV
Raw total energy
-12.8914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.8974
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

Ca8Al3 CaMg2 Ca

Computed at

2022-04-18 16:07:55.170572

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: agm003750263).

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 agm003750263
data_agm003750263
_cell_length_a     5.44958
_cell_length_b     5.45157
_cell_length_c     9.43203
_cell_angle_alpha  73.07179
_cell_angle_beta   73.20867
_cell_angle_gamma  60.01207
_cell_volume       228.68473
_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 0.63416 0.63367 0.09802 1.00000
  Ca2 Ca 0.36584 0.36633 0.90198 1.00000
  Ca3 Ca 0.11621 0.11618 0.65140 1.00000
  Ca4 Ca 0.88379 0.88382 0.34860 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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