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YGa2

Alexandria ALEX

Alex-ID: agm002151128 · Space group: I4_1/amd (#141)

Basic Information

Formula
YGa2
Alex-ID
agm002151128
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
252.49
ų
Cell a
4.3158
Å
Cell b
4.3158
Å
Cell c
13.8917
Å
α angle
98.90
°
β angle
98.90
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa2
Y
4.00 · 33.3%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-56.4350
eV
Raw total energy
-56.4350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.5939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

YGa2

Computed at

2018-06-12 19:11:53

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: agm002151128).

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 agm002151128
data_agm002151128
_cell_length_a     4.31578
_cell_length_b     4.31578
_cell_length_c     13.89173
_cell_angle_alpha  98.89730
_cell_angle_beta   98.89730
_cell_angle_gamma  89.89971
_cell_volume       252.49229
_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 0.20018 0.45009 0.90116 1.00000
  Y2 Y 0.95009 0.70018 0.40116 1.00000
  Y3 Y 0.79982 0.54991 0.09884 1.00000
  Y4 Y 0.04991 0.29982 0.59884 1.00000
  Ga1 Ga 0.37543 0.62517 0.25130 1.00000
  Ga2 Ga 0.12517 0.87543 0.75130 1.00000
  Ga3 Ga 0.62457 0.37483 0.74870 1.00000
  Ga4 Ga 0.87483 0.12457 0.24870 1.00000
  Ga5 Ga 0.53738 0.78691 0.57431 1.00000
  Ga6 Ga 0.28691 0.03738 0.07431 1.00000
  Ga7 Ga 0.46262 0.21309 0.42569 1.00000
  Ga8 Ga 0.71309 0.96262 0.92569 1.00000
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