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Mg2Zn3In2

Alexandria ALEX

Alex-ID: agm005551243 · Space group: I2_12_12_1 (#24)

Basic Information

Formula
Mg2Zn3In2
Alex-ID
agm005551243
Elements
3
Sites
14
Space group
I2_12_12_1 (#24)
Crystal system
orthorhombic
Volume
300.52
ų
Cell a
7.3503
Å
Cell b
7.3363
Å
Cell c
7.3511
Å
α angle
113.21
°
β angle
101.74
°
γ angle
113.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn3In2
Mg
4.00 · 28.6%
Zn
6.00 · 42.9%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-24.6883
eV
Raw total energy
-24.6883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
4.7019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_803_spg24

Decomposition

In Mg4Zn7 MgIn6

Computed at

2023-06-12 05:48:04.096719

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: agm005551243).

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 agm005551243
data_agm005551243
_cell_length_a     7.35033
_cell_length_b     7.33632
_cell_length_c     7.35110
_cell_angle_alpha  113.21213
_cell_angle_beta   101.73781
_cell_angle_gamma  113.86206
_cell_volume       300.52264
_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 0.16271 0.03230 0.53609 1.00000
  Mg2 Mg 0.33592 0.36955 0.36498 1.00000
  Mg3 Mg 0.49519 0.13052 0.96639 1.00000
  Mg4 Mg 0.00394 0.46788 0.13052 1.00000
  Zn1 Zn 0.86070 0.75005 0.11073 1.00000
  Zn2 Zn 0.64184 0.25009 0.39188 1.00000
  Zn3 Zn 0.87045 0.12113 0.24623 1.00000
  Zn4 Zn 0.62534 0.37850 0.74947 1.00000
  Zn5 Zn 0.25022 0.86691 0.11680 1.00000
  Zn6 Zn 0.75011 0.63307 0.38344 1.00000
  In1 In 0.95824 0.97600 0.86032 1.00000
  In2 In 0.54153 0.90383 0.52306 1.00000
  In3 In 0.11927 0.59607 0.63779 1.00000
  In4 In 0.38454 0.52410 0.98230 1.00000
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