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Mg8GaPb2

Alexandria ALEX

Alex-ID: agm005890542 · Space group: C2/m (#12)

Basic Information

Formula
Mg8GaPb2
Alex-ID
agm005890542
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.05
ų
Cell a
5.0655
Å
Cell b
5.5926
Å
Cell c
9.6378
Å
α angle
98.87
°
β angle
105.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8GaPb2
Mg
8.00 · 72.7%
Ga
1.00 · 9.1%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.0295
eV/atom
Corrected total energy
-23.5271
eV
Raw total energy
-23.5271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_306_spg12

Decomposition

Mg3Pb Mg2Ga

Computed at

2023-09-27 00:11:50

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: agm005890542).

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 agm005890542
data_agm005890542
_cell_length_a     5.06545
_cell_length_b     5.59258
_cell_length_c     9.63779
_cell_angle_alpha  98.86568
_cell_angle_beta   105.23574
_cell_angle_gamma  90.00006
_cell_volume       260.04981
_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 0.57746 0.59617 0.15491 1.00000
  Mg2 Mg 0.34628 0.86660 0.69257 1.00000
  Mg3 Mg 0.24630 0.32889 0.49259 1.00000
  Mg4 Mg 0.04227 0.26070 0.08455 1.00000
  Mg5 Mg 0.75370 0.67111 0.50741 1.00000
  Mg6 Mg 0.65371 0.13340 0.30743 1.00000
  Mg7 Mg 0.42254 0.40383 0.84509 1.00000
  Mg8 Mg 0.95773 0.73930 0.91545 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.16400 0.77619 0.32800 1.00000
  Pb2 Pb 0.83600 0.22381 0.67200 1.00000
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