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Ca3Al2

Alexandria ALEX

Alex-ID: agm005507296 · Space group: Fdd2 (#43)

Basic Information

Formula
Ca3Al2
Alex-ID
agm005507296
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
302.89
ų
Cell a
13.5818
Å
Cell b
12.0525
Å
Cell c
6.8371
Å
α angle
87.38
°
β angle
62.43
°
γ angle
30.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Al2
Ca
6.00 · 60.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-27.8494
eV
Raw total energy
-27.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
7.6575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_689_spg43

Decomposition

Ca8Al3 CaAl2

Computed at

2023-03-19 17:40:27.290101

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: agm005507296).

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 agm005507296
data_agm005507296
_cell_length_a     13.58178
_cell_length_b     12.05254
_cell_length_c     6.83706
_cell_angle_alpha  87.37629
_cell_angle_beta   62.43354
_cell_angle_gamma  30.19017
_cell_volume       302.89286
_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 0.76519 0.44669 0.55032 1.00000
  Ca2 Ca 0.23779 0.55032 0.44669 1.00000
  Ca3 Ca 0.80331 0.48481 0.01221 1.00000
  Ca4 Ca 0.69968 0.01221 0.48481 1.00000
  Ca5 Ca 0.01935 0.98065 0.98065 1.00000
  Ca6 Ca 0.26935 0.23065 0.23065 1.00000
  Al1 Al 0.31810 0.73919 0.28314 1.00000
  Al2 Al 0.65956 0.28314 0.73919 1.00000
  Al3 Al 0.51081 0.93190 0.59044 1.00000
  Al4 Al 0.96686 0.59044 0.93190 1.00000
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