Navigation

HEAS Data Platform · Materials Science Database

Mg14GaPb

Alexandria ALEX

Alex-ID: agm005772499 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg14GaPb
Alex-ID
agm005772499
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
365.04
ų
Cell a
6.3730
Å
Cell b
6.3731
Å
Cell c
8.9877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg14GaPb
Mg
14.00 · 87.5%
Ga
1.00 · 6.3%
Pb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.0187
eV/atom
Corrected total energy
-29.3615
eV
Raw total energy
-29.3615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Mg8Pb Mg5Ga2 Mg

Computed at

2023-07-18 22:18:25.082533

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: agm005772499).

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 agm005772499
data_agm005772499
_cell_length_a     6.37305
_cell_length_b     6.37305
_cell_length_c     8.98767
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00309
_cell_volume       365.04116
_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 0.87501 0.87501 0.00000 1.00000
  Mg2 Mg 0.37500 0.37500 0.00000 1.00000
  Mg3 Mg 0.87500 0.37501 0.50000 1.00000
  Mg4 Mg 0.87500 0.37500 0.00000 1.00000
  Mg5 Mg 0.37501 0.87500 0.50000 1.00000
  Mg6 Mg 0.37500 0.87500 0.00000 1.00000
  Mg7 Mg 0.61995 0.13006 0.25094 1.00000
  Mg8 Mg 0.61995 0.13006 0.74906 1.00000
  Mg9 Mg 0.13006 0.61995 0.25094 1.00000
  Mg10 Mg 0.13006 0.61995 0.74906 1.00000
  Mg11 Mg 0.61982 0.61982 0.25100 1.00000
  Mg12 Mg 0.61982 0.61982 0.74900 1.00000
  Mg13 Mg 0.13019 0.13019 0.25101 1.00000
  Mg14 Mg 0.13019 0.13019 0.74899 1.00000
  Ga1 Ga 0.37499 0.37499 0.50000 1.00000
  Pb1 Pb 0.87499 0.87499 0.50000 1.00000
Get direct link