Navigation

HEAS Data Platform · Materials Science Database

YZnGa3

Alexandria ALEX

Alex-ID: agm005807033 · Space group: I4mm (#107)

Basic Information

Formula
YZnGa3
Alex-ID
agm005807033
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
95.29
ų
Cell a
4.2200
Å
Cell b
4.2254
Å
Cell c
6.1259
Å
α angle
69.74
°
β angle
69.78
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZnGa3
Y
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-18.8103
eV
Raw total energy
-18.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
1.0792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

YGa6 YGa3 Y(ZnGa)2

Computed at

2023-07-06 06:26:21.946039

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: agm005807033).

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 agm005807033
data_agm005807033
_cell_length_a     4.21998
_cell_length_b     4.22539
_cell_length_c     6.12594
_cell_angle_alpha  69.73521
_cell_angle_beta   69.77698
_cell_angle_gamma  89.90324
_cell_volume       95.28547
_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
  Y1 Y 0.40073 0.20420 0.90396 1.00000
  Zn1 Zn 0.01547 0.81917 0.67264 1.00000
  Ga1 Ga 0.64863 0.95354 0.40656 1.00000
  Ga2 Ga 0.15002 0.45197 0.40716 1.00000
  Ga3 Ga 0.79291 0.59630 0.12081 1.00000
Get direct link