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Mg3ZnIn3

Alexandria ALEX

Alex-ID: agm005992204 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3ZnIn3
Alex-ID
agm005992204
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
321.61
ų
Cell a
6.8876
Å
Cell b
6.8876
Å
Cell c
6.7812
Å
α angle
90.01
°
β angle
90.01
°
γ angle
88.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3ZnIn3
Mg
6.00 · 42.9%
Zn
2.00 · 14.3%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.0237
eV/atom
Corrected total energy
-29.0733
eV
Raw total energy
-29.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
4.8884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Mg4In3 Mg4Zn7 MgIn6

Computed at

2023-08-07 21:08:53.558495

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: agm005992204).

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 agm005992204
data_agm005992204
_cell_length_a     6.88756
_cell_length_b     6.88756
_cell_length_c     6.78125
_cell_angle_alpha  90.00994
_cell_angle_beta   90.00994
_cell_angle_gamma  88.71310
_cell_volume       321.61086
_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 0.99979 0.99979 0.76718 1.00000
  Mg2 Mg 0.49955 0.00037 0.23214 1.00000
  Mg3 Mg 0.00037 0.49955 0.23214 1.00000
  Mg4 Mg 0.50045 0.99963 0.76786 1.00000
  Mg5 Mg 0.99963 0.50045 0.76786 1.00000
  Mg6 Mg 0.00021 0.00021 0.23282 1.00000
  Zn1 Zn 0.25033 0.25033 0.99932 1.00000
  Zn2 Zn 0.74967 0.74967 0.00068 1.00000
  In1 In 0.25996 0.25996 0.50077 1.00000
  In2 In 0.28663 0.71337 0.50000 1.00000
  In3 In 0.71337 0.28663 0.50000 1.00000
  In4 In 0.33115 0.66885 0.00000 1.00000
  In5 In 0.66885 0.33115 1.00000 1.00000
  In6 In 0.74004 0.74004 0.49923 1.00000
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