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NbGaO4

Alexandria ALEX

Alex-ID: agm002173239 · Space group: Pnc2 (#30)

Basic Information

Formula
NbGaO4
Alex-ID
agm002173239
Elements
3
Sites
12
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
133.54
ų
Cell a
4.7178
Å
Cell b
4.9874
Å
Cell c
5.6753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGaO4
Nb
2.00 · 16.7%
O
8.00 · 66.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-2.6847
eV/atom
Corrected total energy
-98.0800
eV
Raw total energy
-92.4617
eV

Electronic Structure

Indirect band gap
2.9211
eV
Direct band gap
3.0298
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

NbGaO4

Computed at

2018-06-15 05:57:47

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: agm002173239).

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 agm002173239
data_agm002173239
_cell_length_a     4.71782
_cell_length_b     4.98741
_cell_length_c     5.67527
_cell_angle_alpha  89.99987
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.53740
_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
  Nb1 Nb 0.00000 0.25000 0.19297 1.00000
  Nb2 Nb 0.50000 0.25000 0.69297 1.00000
  O1 O 0.77641 0.42488 0.88421 1.00000
  O2 O 0.77135 0.93036 0.10556 1.00000
  O3 O 0.72865 0.93036 0.60556 1.00000
  O4 O 0.72359 0.42488 0.38421 1.00000
  O5 O 0.27135 0.56964 0.60556 1.00000
  O6 O 0.27641 0.07512 0.38421 1.00000
  O7 O 0.22359 0.07512 0.88421 1.00000
  O8 O 0.22865 0.56964 0.10556 1.00000
  Ga1 Ga 0.00000 0.75000 0.82749 1.00000
  Ga2 Ga 0.50000 0.75000 0.32749 1.00000
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