Navigation

HEAS Data Platform · Materials Science Database

Mg14AlB

Alexandria ALEX

Alex-ID: agm005232134 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Mg14AlB
Alex-ID
agm005232134
Elements
3
Sites
16
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
334.50
ų
Cell a
6.2733
Å
Cell b
6.2733
Å
Cell c
9.8144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg14AlB
Mg
14.00 · 87.5%
Al
1.00 · 6.3%
B
1.00 · 6.3%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.1844
eV/atom
Corrected total energy
-29.7975
eV
Raw total energy
-29.7975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0672
eV
DOS at Fermi level
7.0926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

MgAlB4 Mg17Al12 Mg

Computed at

2023-05-07 00:34:09.155995

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: agm005232134).

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 agm005232134
data_agm005232134
_cell_length_a     6.27334
_cell_length_b     6.27334
_cell_length_c     9.81443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       334.49762
_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
  Mg1 Mg 0.00474 0.50237 0.00000 1.00000
  Mg2 Mg 0.99284 0.49642 0.50000 1.00000
  Mg3 Mg 0.49763 0.99526 0.00000 1.00000
  Mg4 Mg 0.50358 0.00716 0.50000 1.00000
  Mg5 Mg 0.49763 0.50237 0.00000 1.00000
  Mg6 Mg 0.50358 0.49642 0.50000 1.00000
  Mg7 Mg 0.16002 0.83998 0.26394 1.00000
  Mg8 Mg 0.16002 0.83998 0.73606 1.00000
  Mg9 Mg 0.16002 0.32003 0.26394 1.00000
  Mg10 Mg 0.16002 0.32003 0.73606 1.00000
  Mg11 Mg 0.67997 0.83998 0.26394 1.00000
  Mg12 Mg 0.67997 0.83998 0.73606 1.00000
  Mg13 Mg 0.66667 0.33333 0.24873 1.00000
  Mg14 Mg 0.66667 0.33333 0.75127 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
Get direct link