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YU(GaO4)2

Alexandria ALEX

Alex-ID: agm004886883 · Space group: Cmmm (#65)

Basic Information

Formula
YU(GaO4)2
Alex-ID
agm004886883
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
152.74
ų
Cell a
4.7766
Å
Cell b
4.7760
Å
Cell c
6.6971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YU(GaO4)2
Y
1.00 · 8.3%
U
1.00 · 8.3%
Ga
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-2.8385
eV/atom
Corrected total energy
-97.5374
eV
Raw total energy
-91.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0646
eV
DOS at Fermi level
5.3245
Total magnetisation
0.8919
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Y2UO6 YO8 Ga2O3 UO3

Computed at

2023-01-03 01:53:43.788623

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: agm004886883).

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 agm004886883
data_agm004886883
_cell_length_a     4.77656
_cell_length_b     4.77597
_cell_length_c     6.69714
_cell_angle_alpha  90.00154
_cell_angle_beta   90.00135
_cell_angle_gamma  88.69371
_cell_volume       152.74029
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50001 0.50001 0.75063 1.00000
  Ga2 Ga 0.49999 0.49999 0.24937 1.00000
  O1 O 0.20516 0.79371 0.23265 1.00000
  O2 O 0.69102 0.69210 0.99999 1.00000
  O3 O 0.79486 0.20631 0.23265 1.00000
  O4 O 0.79484 0.20629 0.76735 1.00000
  O5 O 0.30898 0.30790 0.00001 1.00000
  O6 O 0.20514 0.79369 0.76735 1.00000
  O7 O 0.67121 0.67254 0.50001 1.00000
  O8 O 0.32879 0.32746 0.49999 1.00000
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