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HEAS Data Platform · Materials Science Database

Mg4NiPb

Alexandria ALEX

Alex-ID: agm005807100 · Space group: Immm (#71)

Basic Information

Formula
Mg4NiPb
Alex-ID
agm005807100
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.76
ų
Cell a
5.2463
Å
Cell b
7.1182
Å
Cell c
8.1862
Å
α angle
115.77
°
β angle
108.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4NiPb
Mg
8.00 · 66.7%
Ni
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.1215
eV/atom
Corrected total energy
-33.1990
eV
Raw total energy
-33.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0777
eV
DOS at Fermi level
4.8559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

Mg6NiPb2 Mg2Ni

Computed at

2023-07-29 05:33:23.437750

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: agm005807100).

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 agm005807100
data_agm005807100
_cell_length_a     5.24634
_cell_length_b     7.11817
_cell_length_c     8.18623
_cell_angle_alpha  115.77036
_cell_angle_beta   108.44379
_cell_angle_gamma  89.99999
_cell_volume       257.75602
_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 0.83550 0.33459 0.66917 1.00000
  Mg2 Mg 0.61963 0.37229 0.24147 1.00000
  Mg3 Mg 1.00000 0.20960 1.00000 1.00000
  Mg4 Mg 0.38037 0.13082 0.75853 1.00000
  Mg5 Mg 0.16450 0.66541 0.33083 1.00000
  Mg6 Mg 0.38037 0.62771 0.75853 1.00000
  Mg7 Mg 0.00000 0.79040 0.00000 1.00000
  Mg8 Mg 0.61963 0.86918 0.24147 1.00000
  Ni1 Ni 0.72173 0.50015 0.00030 1.00000
  Ni2 Ni 0.27827 0.49985 0.99970 1.00000
  Pb1 Pb 0.19429 0.19164 0.38327 1.00000
  Pb2 Pb 0.80571 0.80836 0.61673 1.00000
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