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Ca2YAl2

Alexandria ALEX

Alex-ID: agm002953030 · Space group: P4/mbm (#127)

Basic Information

Formula
Ca2YAl2
Alex-ID
agm002953030
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
270.25
ų
Cell a
9.0611
Å
Cell b
9.0611
Å
Cell c
3.2916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YAl2
Y
2.00 · 20.0%
Ca
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2788
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-36.3462
eV
Raw total energy
-36.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
4.3313
Total magnetisation
0.6683
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

YAl2 Ca

Computed at

2017-11-07 11:20:26

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: agm002953030).

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 agm002953030
data_agm002953030
_cell_length_a     9.06108
_cell_length_b     9.06108
_cell_length_c     3.29158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.24925
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.37598 0.87598 0.00000 1.00000
  Ca2 Ca 0.87598 0.62402 0.00000 1.00000
  Ca3 Ca 0.62402 0.12402 0.00000 1.00000
  Ca4 Ca 0.12402 0.37598 0.00000 1.00000
  Al1 Al 0.17504 0.67504 0.50000 1.00000
  Al2 Al 0.67504 0.82496 0.50000 1.00000
  Al3 Al 0.82496 0.32496 0.50000 1.00000
  Al4 Al 0.32496 0.17504 0.50000 1.00000
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