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CaAlNi

Alexandria ALEX

Alex-ID: agm002249529 · Space group: C2/m (#12)

Basic Information

Formula
CaAlNi
Alex-ID
agm002249529
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.96
ų
Cell a
4.1799
Å
Cell b
5.2653
Å
Cell c
6.0719
Å
α angle
100.85
°
β angle
110.10
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlNi
Ni
2.00 · 33.3%
Ca
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.3423
eV/atom
Corrected total energy
-25.1165
eV
Raw total energy
-25.1165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.4266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

AlNi Ca

Computed at

2018-09-03 09:34:54

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: agm002249529).

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 agm002249529
data_agm002249529
_cell_length_a     4.17993
_cell_length_b     5.26525
_cell_length_c     6.07191
_cell_angle_alpha  100.84797
_cell_angle_beta   110.09927
_cell_angle_gamma  89.94911
_cell_volume       122.95673
_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 0.20689 0.87887 0.41324 1.00000
  Ni2 Ni 0.79311 0.12113 0.58676 1.00000
  Ca1 Ca 0.88130 0.67682 0.76217 1.00000
  Ca2 Ca 0.11870 0.32318 0.23783 1.00000
  Al1 Al 0.60105 0.82129 0.20143 1.00000
  Al2 Al 0.39895 0.17871 0.79857 1.00000
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