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HEAS Data Platform · Materials Science Database

Mg4ZnIn5

Alexandria ALEX

Alex-ID: agm006117832 · Space group: P-1 (#2)

Basic Information

Formula
Mg4ZnIn5
Alex-ID
agm006117832
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.04
ų
Cell a
5.5563
Å
Cell b
6.3505
Å
Cell c
7.1444
Å
α angle
103.61
°
β angle
105.88
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4ZnIn5
Mg
4.00 · 40.0%
Zn
1.00 · 10.0%
In
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-21.8653
eV
Raw total energy
-21.8653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_427_spg2

Decomposition

Mg4In3 Mg4Zn7 MgIn6

Computed at

2023-10-11 10:02:08

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: agm006117832).

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 agm006117832
data_agm006117832
_cell_length_a     5.55633
_cell_length_b     6.35050
_cell_length_c     7.14438
_cell_angle_alpha  103.60642
_cell_angle_beta   105.88484
_cell_angle_gamma  74.49047
_cell_volume       230.03752
_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 0.70051 0.29945 0.39419 1.00000
  Mg2 Mg 0.09935 0.89406 0.19055 1.00000
  Mg3 Mg 0.29949 0.70055 0.60581 1.00000
  Mg4 Mg 0.90065 0.10594 0.80945 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  In1 In 0.29877 0.18656 0.60878 1.00000
  In2 In 0.11460 0.38636 0.20535 1.00000
  In3 In 0.88540 0.61364 0.79465 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.70123 0.81344 0.39122 1.00000
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