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Ca2Al

Alexandria ALEX

Alex-ID: agm003195508 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Al
Alex-ID
agm003195508
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.97
ų
Cell a
9.2036
Å
Cell b
9.2036
Å
Cell c
6.1575
Å
α angle
59.70
°
β angle
59.70
°
γ angle
27.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al
Al
2.00 · 33.3%
Ca
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-16.3529
eV
Raw total energy
-16.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.0482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_69_spg12

Decomposition

Ca8Al3 CaAl2

Computed at

2021-12-02 22:14:07.833728

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: agm003195508).

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 agm003195508
data_agm003195508
_cell_length_a     9.20360
_cell_length_b     9.20360
_cell_length_c     6.15747
_cell_angle_alpha  59.69957
_cell_angle_beta   59.69957
_cell_angle_gamma  27.37681
_cell_volume       204.96962
_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
  Al1 Al 0.03844 0.03844 0.04715 1.00000
  Al2 Al 0.57267 0.57267 0.23063 1.00000
  Ca1 Ca 0.38619 0.38619 0.26971 1.00000
  Ca2 Ca 0.65241 0.65241 0.61594 1.00000
  Ca3 Ca 0.95870 0.95870 0.66184 1.00000
  Ca4 Ca 0.22492 0.22492 0.00807 1.00000
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