Navigation

HEAS Data Platform · Materials Science Database

Zn2(InGa)3

Alexandria ALEX

Alex-ID: agm008908683 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zn2(InGa)3
Alex-ID
agm008908683
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.39
ų
Cell a
10.6993
Å
Cell b
10.6993
Å
Cell c
10.6993
Å
α angle
159.26
°
β angle
156.56
°
γ angle
31.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2(InGa)3
Zn
2.00 · 25.0%
In
3.00 · 37.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
0.0999
eV/atom
Corrected total energy
-19.1545
eV
Raw total energy
-19.1545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
2.5704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

Zn In Zn2Ga7

Computed at

2024-03-19 09:20:41

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: agm008908683).

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 agm008908683
data_agm008908683
_cell_length_a     10.69925
_cell_length_b     10.69925
_cell_length_c     10.69925
_cell_angle_alpha  159.26289
_cell_angle_beta   156.55944
_cell_angle_gamma  31.49473
_cell_volume       172.38971
_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
  Zn1 Zn 0.74584 0.74584 0.00000 1.00000
  Zn2 Zn 0.25416 0.25416 0.00000 1.00000
  In1 In 0.37818 0.87818 0.50000 1.00000
  In2 In 0.62182 0.12182 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.84275 0.34275 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.15725 0.65725 0.50000 1.00000
Get direct link