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Ba2Mg(Al4Ni)3

Alexandria ALEX

Alex-ID: agm004502207 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Mg(Al4Ni)3
Alex-ID
agm004502207
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
429.91
ų
Cell a
8.1054
Å
Cell b
8.1054
Å
Cell c
8.1054
Å
α angle
66.59
°
β angle
66.59
°
γ angle
66.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg(Al4Ni)3
Ba
2.00 · 11.1%
Mg
1.00 · 5.6%
Al
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4353
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-66.7679
eV
Raw total energy
-66.7679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Ba2Mg17 Ba2MgAl7 Al3Ni2 BaAl4

Computed at

2022-06-20 10:14:56.177000

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: agm004502207).

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 agm004502207
data_agm004502207
_cell_length_a     8.10540
_cell_length_b     8.10540
_cell_length_c     8.10540
_cell_angle_alpha  66.58630
_cell_angle_beta   66.58630
_cell_angle_gamma  66.58630
_cell_volume       429.90872
_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
  Ba1 Ba 0.59606 0.59606 0.59606 1.00000
  Ba2 Ba 0.40394 0.40394 0.40394 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.26841 0.26841 0.92965 1.00000
  Al2 Al 0.87674 0.87674 0.37748 1.00000
  Al3 Al 0.37748 0.87674 0.87674 1.00000
  Al4 Al 0.92965 0.26841 0.26841 1.00000
  Al5 Al 0.87674 0.37748 0.87674 1.00000
  Al6 Al 0.26841 0.92965 0.26841 1.00000
  Al7 Al 0.73159 0.73159 0.07035 1.00000
  Al8 Al 0.12326 0.12326 0.62252 1.00000
  Al9 Al 0.62252 0.12326 0.12326 1.00000
  Al10 Al 0.07035 0.73159 0.73159 1.00000
  Al11 Al 0.12326 0.62252 0.12326 1.00000
  Al12 Al 0.73159 0.07035 0.73159 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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