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Y3NbO7

Alexandria ALEX

Alex-ID: agm005281695 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Y3NbO7
Alex-ID
agm005281695
Elements
3
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
322.16
ų
Cell a
8.5543
Å
Cell b
8.5543
Å
Cell c
5.6200
Å
α angle
93.79
°
β angle
93.79
°
γ angle
127.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3NbO7
Y
6.00 · 27.3%
Nb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-3.5553
eV/atom
Corrected total energy
-206.5500
eV
Raw total energy
-196.7180
eV

Electronic Structure

Indirect band gap
2.4309
eV
Direct band gap
2.4980
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_418_spg8

Decomposition

YNbO4 Y2O3

Computed at

2023-05-09 06:32:36.793572

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: agm005281695).

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 agm005281695
data_agm005281695
_cell_length_a     8.55427
_cell_length_b     8.55427
_cell_length_c     5.62001
_cell_angle_alpha  93.78877
_cell_angle_beta   93.78877
_cell_angle_gamma  127.59957
_cell_volume       322.15919
_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 0.99175 0.99175 0.01106 1.00000
  Y2 Y 0.51410 0.51410 0.92327 1.00000
  Y3 Y 0.09443 0.35971 0.59404 1.00000
  Y4 Y 0.35971 0.09443 0.59404 1.00000
  Y5 Y 0.60995 0.85850 0.43883 1.00000
  Y6 Y 0.85850 0.60995 0.43883 1.00000
  Nb1 Nb 0.81965 0.27908 0.04512 1.00000
  Nb2 Nb 0.27908 0.81965 0.04512 1.00000
  O1 O 0.22752 0.22752 0.81749 1.00000
  O2 O 0.90073 0.13882 0.25534 1.00000
  O3 O 0.74535 0.74535 0.22318 1.00000
  O4 O 0.48434 0.00223 0.86144 1.00000
  O5 O 0.36643 0.66550 0.09993 1.00000
  O6 O 0.41793 0.60431 0.62325 1.00000
  O7 O 0.13882 0.90073 0.25534 1.00000
  O8 O 0.00466 0.48543 0.32762 1.00000
  O9 O 0.00223 0.48434 0.86144 1.00000
  O10 O 0.83449 0.09219 0.77416 1.00000
  O11 O 0.60431 0.41793 0.62325 1.00000
  O12 O 0.66550 0.36643 0.09993 1.00000
  O13 O 0.48543 0.00466 0.32762 1.00000
  O14 O 0.09219 0.83449 0.77416 1.00000
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