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Ca2Mg(Al4Ni)3

Alexandria ALEX

Alex-ID: agm004502206 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Mg(Al4Ni)3
Alex-ID
agm004502206
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
385.60
ų
Cell a
7.7920
Å
Cell b
7.7920
Å
Cell c
7.7920
Å
α angle
67.13
°
β angle
67.13
°
γ angle
67.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg(Al4Ni)3
Ca
2.00 · 11.1%
Mg
1.00 · 5.6%
Al
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4338
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-66.9508
eV
Raw total energy
-66.9508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Ca(Al4Ni)2 Ca2(Al3Ni)3 Mg17Al12 CaAl2

Computed at

2022-06-20 10:28:23.291167

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: agm004502206).

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 agm004502206
data_agm004502206
_cell_length_a     7.79198
_cell_length_b     7.79198
_cell_length_c     7.79198
_cell_angle_alpha  67.13284
_cell_angle_beta   67.13284
_cell_angle_gamma  67.13284
_cell_volume       385.60189
_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 0.59044 0.59044 0.59044 1.00000
  Ca2 Ca 0.40956 0.40956 0.40956 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.26441 0.26441 0.89144 1.00000
  Al2 Al 0.85737 0.85737 0.40231 1.00000
  Al3 Al 0.40231 0.85737 0.85737 1.00000
  Al4 Al 0.89144 0.26441 0.26441 1.00000
  Al5 Al 0.85737 0.40231 0.85737 1.00000
  Al6 Al 0.26441 0.89144 0.26441 1.00000
  Al7 Al 0.73559 0.73559 0.10856 1.00000
  Al8 Al 0.14263 0.14263 0.59769 1.00000
  Al9 Al 0.59769 0.14263 0.14263 1.00000
  Al10 Al 0.10856 0.73559 0.73559 1.00000
  Al11 Al 0.14263 0.59769 0.14263 1.00000
  Al12 Al 0.73559 0.10856 0.73559 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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