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CaAc(AlNi2)2

Alexandria ALEX

Alex-ID: agm034653713 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaAc(AlNi2)2
Alex-ID
agm034653713
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.21
ų
Cell a
10.2929
Å
Cell b
10.2929
Å
Cell c
10.2929
Å
α angle
23.50
°
β angle
23.50
°
γ angle
23.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc(AlNi2)2
Ca
1.00 · 12.5%
Ac
1.00 · 12.5%
Al
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-40.2406
eV
Raw total energy
-40.2406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

AcAlNi2 Al3Ni5 Ca2Ni AlNi

Computed at

2024-12-08 01:24:04

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: agm034653713).

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 agm034653713
data_agm034653713
_cell_length_a     10.29294
_cell_length_b     10.29294
_cell_length_c     10.29294
_cell_angle_alpha  23.49560
_cell_angle_beta   23.49560
_cell_angle_gamma  23.49560
_cell_volume       152.20710
_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 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.24562 0.24562 0.24562 1.00000
  Al2 Al 0.75438 0.75438 0.75438 1.00000
  Ni1 Ni 0.59519 0.59519 0.59519 1.00000
  Ni2 Ni 0.09755 0.09755 0.09755 1.00000
  Ni3 Ni 0.90245 0.90245 0.90245 1.00000
  Ni4 Ni 0.40481 0.40481 0.40481 1.00000
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