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Hf2MgPb2

Alexandria ALEX

Alex-ID: agm002995133 · Space group: P4/mbm (#127)

Basic Information

Formula
Hf2MgPb2
Alex-ID
agm002995133
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
249.56
ų
Cell a
8.0471
Å
Cell b
8.0471
Å
Cell c
3.8538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MgPb2
Pb
4.00 · 40.0%
Mg
2.00 · 20.0%
Hf
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2645
eV/atom
Formation energy
0.1929
eV/atom
Corrected total energy
-55.9073
eV
Raw total energy
-55.9073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.1587
Total magnetisation
0.1443
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Hf2MgPb Pb

Computed at

2017-11-05 01:40:06

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: agm002995133).

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 agm002995133
data_agm002995133
_cell_length_a     8.04714
_cell_length_b     8.04714
_cell_length_c     3.85378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.55724
_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 0.17031 0.67031 0.50000 1.00000
  Pb2 Pb 0.67031 0.82969 0.50000 1.00000
  Pb3 Pb 0.82969 0.32969 0.50000 1.00000
  Pb4 Pb 0.32969 0.17031 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.36855 0.86855 0.00000 1.00000
  Hf2 Hf 0.86855 0.63145 0.00000 1.00000
  Hf3 Hf 0.63145 0.13145 0.00000 1.00000
  Hf4 Hf 0.13145 0.36855 0.00000 1.00000
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