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Y3Zn2Ga

Alexandria ALEX

Alex-ID: agm034687140 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Zn2Ga
Alex-ID
agm034687140
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
275.45
ų
Cell a
8.0313
Å
Cell b
8.0313
Å
Cell c
7.1215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn2Ga
Y
6.00 · 50.0%
Zn
4.00 · 33.3%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.4529
eV/atom
Corrected total energy
-55.3849
eV
Raw total energy
-55.3849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
11.1485
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

YZn YGa

Computed at

2025-04-15 11:07:59

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: agm034687140).

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 agm034687140
data_agm034687140
_cell_length_a     8.03134
_cell_length_b     8.03134
_cell_length_c     7.12154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15596
_cell_volume       275.44806
_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 0.33319 0.66681 0.25007 1.00000
  Y2 Y 0.00000 0.00000 0.75134 1.00000
  Y3 Y 0.66681 0.33319 0.74993 1.00000
  Y4 Y 0.33319 0.66681 0.74993 1.00000
  Y5 Y 0.66681 0.33319 0.25007 1.00000
  Y6 Y 0.00000 0.00000 0.24866 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.83347 0.16653 0.00000 1.00000
  Zn4 Zn 0.16653 0.83347 0.00000 1.00000
  Ga1 Ga 0.83688 0.16312 0.50000 1.00000
  Ga2 Ga 0.16312 0.83688 0.50000 1.00000
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