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YZrGa2

Alexandria ALEX

Alex-ID: agm068041558 · Space group: Cmcm (#63)

Basic Information

Formula
YZrGa2
Alex-ID
agm068041558
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
173.62
ų
Cell a
6.9903
Å
Cell b
6.9903
Å
Cell c
6.4222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZrGa2
Y
2.00 · 25.0%
Zr
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.6234
eV/atom
Corrected total energy
-47.1266
eV
Raw total energy
-47.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
6.1890
Total magnetisation
0.6684
μB

Additional Information

Prototype ID

ABC2_77_spg63

Decomposition

ZrGa YGa

Computed at

2025-07-01 00:42:16

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: agm068041558).

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 agm068041558
data_agm068041558
_cell_length_a     6.99034
_cell_length_b     6.99034
_cell_length_c     6.42221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.40906
_cell_volume       173.62439
_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 0.27247 0.72753 0.25000 1.00000
  Y2 Y 0.72753 0.27247 0.75000 1.00000
  Zr1 Zr 0.54590 0.45410 0.25000 1.00000
  Zr2 Zr 0.45410 0.54590 0.75000 1.00000
  Ga1 Ga 0.09301 0.90699 0.95079 1.00000
  Ga2 Ga 0.90699 0.09301 0.04921 1.00000
  Ga3 Ga 0.90699 0.09301 0.45079 1.00000
  Ga4 Ga 0.09301 0.90699 0.54921 1.00000
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