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Mg7(GaPb)2

Alexandria ALEX

Alex-ID: agm005572467 · Space group: C2/m (#12)

Basic Information

Formula
Mg7(GaPb)2
Alex-ID
agm005572467
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.55
ų
Cell a
5.6244
Å
Cell b
5.6244
Å
Cell c
8.4775
Å
α angle
96.76
°
β angle
96.76
°
γ angle
102.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7(GaPb)2
Mg
7.00 · 63.6%
Ga
2.00 · 18.2%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-25.2249
eV
Raw total energy
-25.2249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1141
eV
DOS at Fermi level
5.1841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_231_spg12

Decomposition

Mg6GaPb2 Mg2Ga MgPb

Computed at

2023-06-04 18:19:02.213644

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: agm005572467).

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 agm005572467
data_agm005572467
_cell_length_a     5.62443
_cell_length_b     5.62443
_cell_length_c     8.47752
_cell_angle_alpha  96.75601
_cell_angle_beta   96.75601
_cell_angle_gamma  102.13244
_cell_volume       257.55480
_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 0.91378 0.52544 0.17551 1.00000
  Mg2 Mg 0.47456 0.08622 0.82449 1.00000
  Mg3 Mg 0.08622 0.47456 0.82449 1.00000
  Mg4 Mg 0.52544 0.91378 0.17551 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  Mg6 Mg 0.88279 0.88279 0.64029 1.00000
  Mg7 Mg 0.11721 0.11721 0.35971 1.00000
  Ga1 Ga 0.61364 0.61364 0.87352 1.00000
  Ga2 Ga 0.38636 0.38636 0.12648 1.00000
  Pb1 Pb 0.30587 0.69413 0.50000 1.00000
  Pb2 Pb 0.69413 0.30587 0.50000 1.00000
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