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Y3AlGa7

Alexandria ALEX

Alex-ID: agm005993041 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y3AlGa7
Alex-ID
agm005993041
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
464.22
ų
Cell a
4.0954
Å
Cell b
10.0134
Å
Cell c
11.5646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AlGa7
Y
6.00 · 27.3%
Al
2.00 · 9.1%
Ga
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-0.4320
eV/atom
Corrected total energy
-98.1835
eV
Raw total energy
-98.1835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_177_spg63

Decomposition

YAl3 YGa3 YGa2

Computed at

2023-08-11 13:36:03.704697

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: agm005993041).

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 agm005993041
data_agm005993041
_cell_length_a     4.09539
_cell_length_b     10.01338
_cell_length_c     11.56456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.80000
_cell_volume       464.22497
_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 0.10273 0.20546 0.46060 1.00000
  Y2 Y 0.89727 0.79454 0.53940 1.00000
  Y3 Y 0.24084 0.48168 0.75000 1.00000
  Y4 Y 0.75916 0.51832 0.25000 1.00000
  Y5 Y 0.10273 0.20546 0.03940 1.00000
  Y6 Y 0.89727 0.79454 0.96060 1.00000
  Al1 Al 0.94038 0.88075 0.25000 1.00000
  Al2 Al 0.05962 0.11925 0.75000 1.00000
  Ga1 Ga 0.39796 0.79592 0.75000 1.00000
  Ga2 Ga 0.60204 0.20408 0.25000 1.00000
  Ga3 Ga 0.49493 0.98987 0.38974 1.00000
  Ga4 Ga 0.50507 0.01013 0.61026 1.00000
  Ga5 Ga 0.50507 0.01013 0.88974 1.00000
  Ga6 Ga 0.49493 0.98987 0.11026 1.00000
  Ga7 Ga 0.36716 0.73432 0.35700 1.00000
  Ga8 Ga 0.63284 0.26568 0.64300 1.00000
  Ga9 Ga 0.25401 0.50802 0.44276 1.00000
  Ga10 Ga 0.74599 0.49198 0.55724 1.00000
  Ga11 Ga 0.74599 0.49198 0.94276 1.00000
  Ga12 Ga 0.25401 0.50802 0.05724 1.00000
  Ga13 Ga 0.36716 0.73432 0.14300 1.00000
  Ga14 Ga 0.63284 0.26568 0.85700 1.00000
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