Navigation

HEAS Data Platform · Materials Science Database

ZnInGeAs3

Alexandria ALEX

Alex-ID: agm005275010 · Space group: Cm (#8)

Basic Information

Formula
ZnInGeAs3
Alex-ID
agm005275010
Elements
4
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.71
ų
Cell a
7.1907
Å
Cell b
7.1907
Å
Cell c
5.8914
Å
α angle
65.93
°
β angle
65.93
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInGeAs3
Zn
1.00 · 16.7%
In
1.00 · 16.7%
Ge
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.1628
eV/atom
Corrected total energy
-23.5904
eV
Raw total energy
-23.5904
eV

Electronic Structure

Indirect band gap
0.0189
eV
Direct band gap
0.1593
eV
DOS at Fermi level
0.3462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_182_spg8

Decomposition

ZnGeAs2 InAs

Computed at

2023-04-20 22:16:34.100107

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: agm005275010).

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 agm005275010
data_agm005275010
_cell_length_a     7.19069
_cell_length_b     7.19069
_cell_length_c     5.89143
_cell_angle_alpha  65.93088
_cell_angle_beta   65.93088
_cell_angle_gamma  33.65130
_cell_volume       152.71311
_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 0.00187 0.00187 0.98448 1.00000
  In1 In 0.33390 0.33390 0.66808 1.00000
  Ge1 Ge 0.66433 0.66433 0.34745 1.00000
  As1 As 0.50826 0.50826 0.75655 1.00000
  As2 As 0.83509 0.83509 0.38793 1.00000
  As3 As 0.15654 0.15654 0.10551 1.00000
Get direct link