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Ca6Al

Alexandria ALEX

Alex-ID: agm017267515 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca6Al
Alex-ID
agm017267515
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.78
ų
Cell a
17.9790
Å
Cell b
17.9790
Å
Cell c
17.9790
Å
α angle
167.79
°
β angle
167.79
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Al
Ca
6.00 · 85.7%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-16.1200
eV
Raw total energy
-16.1200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_5_spg139

Decomposition

Ca8Al3 Ca

Computed at

2025-06-07 17:40:50

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: agm017267515).

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 agm017267515
data_agm017267515
_cell_length_a     17.97899
_cell_length_b     17.97899
_cell_length_c     17.97899
_cell_angle_alpha  167.79374
_cell_angle_beta   167.79374
_cell_angle_gamma  17.29521
_cell_volume       259.78077
_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 0.21044 0.21044 0.00000 1.00000
  Ca2 Ca 0.78956 0.78956 0.00000 1.00000
  Ca3 Ca 0.36883 0.36883 0.00000 1.00000
  Ca4 Ca 0.63117 0.63117 0.00000 1.00000
  Ca5 Ca 0.05061 0.05061 0.00000 1.00000
  Ca6 Ca 0.94939 0.94939 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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