Navigation

HEAS Data Platform · Materials Science Database

Mg3(InPb)4

Alexandria ALEX

Alex-ID: agm005709443 · Space group: P-1 (#2)

Basic Information

Formula
Mg3(InPb)4
Alex-ID
agm005709443
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.99
ų
Cell a
3.5276
Å
Cell b
4.4780
Å
Cell c
19.1918
Å
α angle
96.37
°
β angle
95.29
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(InPb)4
Mg
3.00 · 27.3%
In
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
0.0062
eV/atom
Corrected total energy
-30.6280
eV
Raw total energy
-30.6280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
5.9564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

MgIn6 Mg4In3 Pb

Computed at

2023-07-02 01:00:00.726493

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: agm005709443).

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 agm005709443
data_agm005709443
_cell_length_a     3.52761
_cell_length_b     4.47805
_cell_length_c     19.19184
_cell_angle_alpha  96.36719
_cell_angle_beta   95.28793
_cell_angle_gamma  90.21381
_cell_volume       299.98773
_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 0.63824 0.63871 0.26887 1.00000
  Mg2 Mg 0.36174 0.36132 0.73112 1.00000
  Mg3 Mg 0.99997 1.00000 0.99998 1.00000
  In1 In 0.09211 0.09406 0.18312 1.00000
  In2 In 0.27092 0.27042 0.54422 1.00000
  In3 In 0.72902 0.72962 0.45582 1.00000
  In4 In 0.90790 0.90597 0.81687 1.00000
  Pb1 Pb 0.54640 0.54898 0.09070 1.00000
  Pb2 Pb 0.45362 0.45103 0.90927 1.00000
  Pb3 Pb 0.81872 0.81707 0.64474 1.00000
  Pb4 Pb 0.18122 0.18298 0.35529 1.00000
Get direct link