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Y3ZnGa3

Alexandria ALEX

Alex-ID: agm045969461 · Space group: Imm2 (#44)

Basic Information

Formula
Y3ZnGa3
Alex-ID
agm045969461
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
157.40
ų
Cell a
9.8672
Å
Cell b
9.8672
Å
Cell c
9.8672
Å
α angle
157.33
°
β angle
154.81
°
γ angle
34.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ZnGa3
Y
3.00 · 42.9%
Zn
1.00 · 14.3%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.5841
eV/atom
Corrected total energy
-33.8442
eV
Raw total energy
-33.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
4.9869
Total magnetisation
0.5442
μB

Additional Information

Prototype ID

AB3C3_585_spg8

Decomposition

YZnGa YGa

Computed at

2025-05-18 12:29:19

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: agm045969461).

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 agm045969461
data_agm045969461
_cell_length_a     9.86716
_cell_length_b     9.86716
_cell_length_c     9.86716
_cell_angle_alpha  157.33213
_cell_angle_beta   154.81283
_cell_angle_gamma  34.13918
_cell_volume       157.40458
_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 0.68943 0.18943 0.50000 1.00000
  Y2 Y 0.30989 0.80989 0.50000 1.00000
  Y3 Y 0.99905 0.99905 0.00000 1.00000
  Zn1 Zn 0.56666 0.56666 0.00000 1.00000
  Ga1 Ga 0.85612 0.35612 0.50000 1.00000
  Ga2 Ga 0.14152 0.64152 0.50000 1.00000
  Ga3 Ga 0.43533 0.43533 0.00000 1.00000
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