Navigation

HEAS Data Platform · Materials Science Database

Mg8NiPb2

Alexandria ALEX

Alex-ID: agm003530489 · Space group: Immm (#71)

Basic Information

Formula
Mg8NiPb2
Alex-ID
agm003530489
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.22
ų
Cell a
4.9269
Å
Cell b
6.8077
Å
Cell c
8.4737
Å
α angle
113.49
°
β angle
106.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8NiPb2
Mg
8.00 · 72.7%
Ni
1.00 · 9.1%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.0548
eV/atom
Corrected total energy
-26.5606
eV
Raw total energy
-26.5606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1203
eV
DOS at Fermi level
4.2396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Mg6NiPb2 Mg8Pb Mg2Ni

Computed at

2022-03-15 21:00:41.820834

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: agm003530489).

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 agm003530489
data_agm003530489
_cell_length_a     4.92694
_cell_length_b     6.80770
_cell_length_c     8.47371
_cell_angle_alpha  113.48873
_cell_angle_beta   106.90104
_cell_angle_gamma  90.00000
_cell_volume       247.22470
_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 0.37721 0.61975 0.75442 1.00000
  Mg2 Mg 0.62780 0.87954 0.25560 1.00000
  Mg3 Mg 0.81701 0.81054 0.63402 1.00000
  Mg4 Mg 0.99840 0.21723 0.99680 1.00000
  Mg5 Mg 0.18299 0.18946 0.36598 1.00000
  Mg6 Mg 0.37220 0.12046 0.74440 1.00000
  Mg7 Mg 0.62279 0.38025 0.24558 1.00000
  Mg8 Mg 0.00160 0.78277 0.00320 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.82012 0.32015 0.64023 1.00000
  Pb2 Pb 0.17988 0.67985 0.35977 1.00000
Get direct link