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HEAS Data Platform · Materials Science Database

Ca(AlNi)3

Alexandria ALEX

Alex-ID: agm005403035 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ca(AlNi)3
Alex-ID
agm005403035
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
272.99
ų
Cell a
6.4871
Å
Cell b
6.4871
Å
Cell c
6.4871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AlNi)3
Ni
6.00 · 42.9%
Ca
2.00 · 14.3%
Al
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5381
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-61.4819
eV
Raw total energy
-61.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

AlNi Ca

Computed at

2022-10-02 16:19:16

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: agm005403035).

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 agm005403035
data_agm005403035
_cell_length_a     6.48705
_cell_length_b     6.48705
_cell_length_c     6.48705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.98749
_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
  Ni1 Ni 0.25000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.25000 1.00000
  Ni3 Ni 0.50000 0.75000 0.00000 1.00000
  Ni4 Ni 0.75000 0.00000 0.50000 1.00000
  Ni5 Ni 0.00000 0.50000 0.75000 1.00000
  Ni6 Ni 0.50000 0.25000 0.00000 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.25000 0.50000 1.00000
  Al2 Al 0.00000 0.75000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.75000 1.00000
  Al4 Al 0.75000 0.50000 0.00000 1.00000
  Al5 Al 0.50000 0.00000 0.25000 1.00000
  Al6 Al 0.25000 0.50000 0.00000 1.00000
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