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Ba2Y2Ga

Alexandria ALEX

Alex-ID: agm002979486 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba2Y2Ga
Alex-ID
agm002979486
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
390.45
ų
Cell a
7.9740
Å
Cell b
7.9740
Å
Cell c
6.1406
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Y2Ga
Y
4.00 · 40.0%
Ba
4.00 · 40.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3651
eV/atom
Formation energy
0.0772
eV/atom
Corrected total energy
-38.8303
eV
Raw total energy
-38.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.9785
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Y3Ga2 Ba Y

Computed at

2017-07-07 07:14:27

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: agm002979486).

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 agm002979486
data_agm002979486
_cell_length_a     7.97400
_cell_length_b     7.97400
_cell_length_c     6.14057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.44691
_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 0.34416 0.84416 0.00000 1.00000
  Y2 Y 0.84416 0.65584 0.00000 1.00000
  Y3 Y 0.65584 0.15584 0.00000 1.00000
  Y4 Y 0.15584 0.34416 0.00000 1.00000
  Ba1 Ba 0.17126 0.67126 0.50000 1.00000
  Ba2 Ba 0.67126 0.82874 0.50000 1.00000
  Ba3 Ba 0.82874 0.32874 0.50000 1.00000
  Ba4 Ba 0.32874 0.17126 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
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