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MgPb2Au

Alexandria ALEX

Alex-ID: agm002851283 · Space group: I-42d (#122)

Basic Information

Formula
MgPb2Au
Alex-ID
agm002851283
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
238.23
ų
Cell a
9.4484
Å
Cell b
9.4484
Å
Cell c
7.1943
Å
α angle
48.95
°
β angle
48.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPb2Au
Pb
4.00 · 50.0%
Mg
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2870
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-24.6921
eV
Raw total energy
-24.6921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Pb MgAu

Computed at

2016-12-28 19:20:48

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: agm002851283).

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 agm002851283
data_agm002851283
_cell_length_a     9.44845
_cell_length_b     9.44845
_cell_length_c     7.19427
_cell_angle_alpha  48.95403
_cell_angle_beta   48.95403
_cell_angle_gamma  90.00000
_cell_volume       238.22723
_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
  Pb1 Pb 0.71681 0.12500 0.25000 1.00000
  Pb2 Pb 0.03319 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.28319 0.75000 1.00000
  Pb4 Pb 0.87500 0.96681 0.75000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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