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HEAS Data Platform · Materials Science Database

BaMg14Ni

Alexandria ALEX

Alex-ID: agm005242549 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
BaMg14Ni
Alex-ID
agm005242549
Elements
3
Sites
16
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
382.83
ų
Cell a
6.5001
Å
Cell b
6.5001
Å
Cell c
10.4626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg14Ni
Ba
1.00 · 6.3%
Mg
14.00 · 87.5%
Ni
1.00 · 6.3%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-28.3971
eV
Raw total energy
-28.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.5322
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

Mg2Ni Ba2Mg17 Mg

Computed at

2023-05-07 06:16:19.670107

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: agm005242549).

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 agm005242549
data_agm005242549
_cell_length_a     6.50010
_cell_length_b     6.50010
_cell_length_c     10.46255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       382.83236
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.98452 0.49226 0.00000 1.00000
  Mg2 Mg 0.01534 0.50767 0.50000 1.00000
  Mg3 Mg 0.50774 0.01548 0.00000 1.00000
  Mg4 Mg 0.49233 0.98466 0.50000 1.00000
  Mg5 Mg 0.50774 0.49226 0.00000 1.00000
  Mg6 Mg 0.49233 0.50767 0.50000 1.00000
  Mg7 Mg 0.16185 0.83815 0.21832 1.00000
  Mg8 Mg 0.16185 0.83815 0.78168 1.00000
  Mg9 Mg 0.16185 0.32369 0.21832 1.00000
  Mg10 Mg 0.16185 0.32369 0.78168 1.00000
  Mg11 Mg 0.67631 0.83815 0.21832 1.00000
  Mg12 Mg 0.67631 0.83815 0.78168 1.00000
  Mg13 Mg 0.66667 0.33333 0.26237 1.00000
  Mg14 Mg 0.66667 0.33333 0.73763 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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