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CaMg11Al

Alexandria ALEX

Alex-ID: agm005704486 · Space group: C2/m (#12)

Basic Information

Formula
CaMg11Al
Alex-ID
agm005704486
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.03
ų
Cell a
5.8902
Å
Cell b
7.7766
Å
Cell c
7.8347
Å
α angle
82.18
°
β angle
67.92
°
γ angle
68.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg11Al
Ca
1.00 · 7.7%
Mg
11.00 · 84.6%
Al
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-23.6615
eV
Raw total energy
-23.6615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

CaMg2 Mg CaAl2

Computed at

2023-06-29 14:56:04.429555

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: agm005704486).

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 agm005704486
data_agm005704486
_cell_length_a     5.89019
_cell_length_b     7.77658
_cell_length_c     7.83473
_cell_angle_alpha  82.18388
_cell_angle_beta   67.91989
_cell_angle_gamma  68.79040
_cell_volume       310.02794
_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
  Mg1 Mg 0.28942 0.21819 0.21137 1.00000
  Mg2 Mg 0.71058 0.78181 0.78863 1.00000
  Mg3 Mg 0.49921 0.78181 0.21137 1.00000
  Mg4 Mg 0.50079 0.21819 0.78863 1.00000
  Mg5 Mg 0.35356 0.64271 0.65230 1.00000
  Mg6 Mg 0.64644 0.35729 0.34770 1.00000
  Mg7 Mg 0.99414 0.35729 0.65230 1.00000
  Mg8 Mg 0.00586 0.64271 0.34770 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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