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Ca3Al5

Alexandria ALEX

Alex-ID: agm101080218 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ca3Al5
Alex-ID
agm101080218
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
376.71
ų
Cell a
5.5941
Å
Cell b
5.5941
Å
Cell c
13.8998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Al5
Ca
6.00 · 37.5%
Al
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.2783
eV/atom
Corrected total energy
-53.9213
eV
Raw total energy
-53.9213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_83_spg194

Decomposition

Ca8Al3 CaAl2

Computed at

2025-04-06 17:35:55

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: agm101080218).

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 agm101080218
data_agm101080218
_cell_length_a     5.59414
_cell_length_b     5.59414
_cell_length_c     13.89982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.71013
_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 0.66667 0.33333 0.37203 1.00000
  Ca2 Ca 0.33333 0.66667 0.87203 1.00000
  Ca3 Ca 0.33333 0.66667 0.62797 1.00000
  Ca4 Ca 0.66667 0.33333 0.12797 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ca6 Ca 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.90533 1.00000
  Al2 Al 0.33333 0.66667 0.40533 1.00000
  Al3 Al 0.33333 0.66667 0.09467 1.00000
  Al4 Al 0.66667 0.33333 0.59467 1.00000
  Al5 Al 0.83775 0.16225 0.75000 1.00000
  Al6 Al 0.32451 0.16225 0.75000 1.00000
  Al7 Al 0.83775 0.67549 0.75000 1.00000
  Al8 Al 0.16225 0.83775 0.25000 1.00000
  Al9 Al 0.67549 0.83775 0.25000 1.00000
  Al10 Al 0.16225 0.32451 0.25000 1.00000
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