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ZrV(GaO3)2

Alexandria ALEX

Alex-ID: agm061492013 · Space group: C2/c (#15)

Basic Information

Formula
ZrV(GaO3)2
Alex-ID
agm061492013
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
247.99
ų
Cell a
6.8192
Å
Cell b
6.8192
Å
Cell c
5.4222
Å
α angle
82.92
°
β angle
97.08
°
γ angle
93.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrV(GaO3)2
Zr
2.00 · 10.0%
V
2.00 · 10.0%
Ga
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-2.6813
eV/atom
Corrected total energy
-160.5750
eV
Raw total energy
-148.7836
eV

Electronic Structure

Indirect band gap
0.8785
eV
Direct band gap
0.9876
eV
DOS at Fermi level
-0.0990
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

VGaO3 ZrO2 GaO

Computed at

2025-01-24 16:57:29

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: agm061492013).

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 agm061492013
data_agm061492013
_cell_length_a     6.81923
_cell_length_b     6.81923
_cell_length_c     5.42224
_cell_angle_alpha  82.91880
_cell_angle_beta   97.08120
_cell_angle_gamma  93.75031
_cell_volume       247.98947
_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
  Zr1 Zr 0.73325 0.73325 0.75000 1.00000
  Zr2 Zr 0.26675 0.26675 0.25000 1.00000
  V1 V 0.09338 0.09338 0.75000 1.00000
  V2 V 0.90662 0.90662 0.25000 1.00000
  Ga1 Ga 0.39498 0.78389 0.19218 1.00000
  Ga2 Ga 0.78389 0.39498 0.30782 1.00000
  Ga3 Ga 0.60502 0.21611 0.80782 1.00000
  Ga4 Ga 0.21611 0.60502 0.69218 1.00000
  O1 O 0.20678 0.97712 0.12985 1.00000
  O2 O 0.97712 0.20678 0.37015 1.00000
  O3 O 0.79322 0.02288 0.87015 1.00000
  O4 O 0.02288 0.79322 0.62985 1.00000
  O5 O 0.62324 0.84638 0.38824 1.00000
  O6 O 0.84638 0.62324 0.11176 1.00000
  O7 O 0.37676 0.15362 0.61176 1.00000
  O8 O 0.15362 0.37676 0.88824 1.00000
  O9 O 0.28302 0.55850 0.37656 1.00000
  O10 O 0.55850 0.28302 0.12344 1.00000
  O11 O 0.71698 0.44150 0.62344 1.00000
  O12 O 0.44150 0.71698 0.87656 1.00000
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