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Ca2TaAl2

Alexandria ALEX

Alex-ID: agm002953022 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2TaAl2
Alex-ID
agm002953022
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
248.06
ų
Cell a
7.1094
Å
Cell b
7.1094
Å
Cell c
4.9078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TaAl2
Ca
4.00 · 40.0%
Al
4.00 · 40.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4829
eV/atom
Formation energy
0.2475
eV/atom
Corrected total energy
-44.2207
eV
Raw total energy
-44.2207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.3387
Total magnetisation
0.2557
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ta2Al Ca8Al3 CaAl2

Computed at

2017-11-06 21:32:17

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: agm002953022).

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 agm002953022
data_agm002953022
_cell_length_a     7.10937
_cell_length_b     7.10937
_cell_length_c     4.90782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.05681
_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 0.17651 0.67651 0.50000 1.00000
  Ca2 Ca 0.67651 0.82349 0.50000 1.00000
  Ca3 Ca 0.82349 0.32349 0.50000 1.00000
  Ca4 Ca 0.32349 0.17651 0.50000 1.00000
  Al1 Al 0.36287 0.86287 0.00000 1.00000
  Al2 Al 0.86287 0.63713 0.00000 1.00000
  Al3 Al 0.63713 0.13713 0.00000 1.00000
  Al4 Al 0.13713 0.36287 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
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