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Na2CaAl

Alexandria ALEX

Alex-ID: agm002863286 · Space group: I-42d (#122)

Basic Information

Formula
Na2CaAl
Alex-ID
agm002863286
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
251.50
ų
Cell a
4.5501
Å
Cell b
4.5501
Å
Cell c
12.5664
Å
α angle
79.57
°
β angle
79.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaAl
Na
4.00 · 50.0%
Ca
2.00 · 25.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
0.1845
eV/atom
Corrected total energy
-15.2951
eV
Raw total energy
-15.2951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ca8Al3 Na CaAl2

Computed at

2017-01-01 15:06:13

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: agm002863286).

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 agm002863286
data_agm002863286
_cell_length_a     4.55010
_cell_length_b     4.55010
_cell_length_c     12.56643
_cell_angle_alpha  79.56954
_cell_angle_beta   79.56954
_cell_angle_gamma  90.00000
_cell_volume       251.49655
_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
  Na1 Na 0.59658 0.12500 0.25000 1.00000
  Na2 Na 0.15342 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.40342 0.75000 1.00000
  Na4 Na 0.87500 0.84658 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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