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Dy3NbO7

Alexandria ALEX

Alex-ID: agm005968698 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Dy3NbO7
Alex-ID
agm005968698
Elements
3
Sites
22
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
301.14
ų
Cell a
6.5145
Å
Cell b
6.5145
Å
Cell c
7.4812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3NbO7
Dy
6.00 · 27.3%
Nb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-3.7630
eV/atom
Corrected total energy
-199.9636
eV
Raw total energy
-190.1316
eV

Electronic Structure

Indirect band gap
2.6390
eV
Direct band gap
2.8171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_256_spg63

Decomposition

DyNbO4 Dy2O3

Computed at

2023-08-12 06:31:09.458695

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: agm005968698).

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 agm005968698
data_agm005968698
_cell_length_a     6.51451
_cell_length_b     6.51451
_cell_length_c     7.48120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.46756
_cell_volume       301.14410
_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
  Dy1 Dy 0.45888 0.45888 0.50000 1.00000
  Dy2 Dy 0.54112 0.54112 0.00000 1.00000
  Dy3 Dy 0.53660 0.99989 0.26101 1.00000
  Dy4 Dy 0.46340 0.00011 0.76101 1.00000
  Dy5 Dy 0.99989 0.53660 0.73899 1.00000
  Dy6 Dy 0.00011 0.46340 0.23899 1.00000
  Nb1 Nb 0.99731 0.99731 0.50000 1.00000
  Nb2 Nb 0.00269 0.00269 0.00000 1.00000
  O1 O 0.69511 0.95347 0.54923 1.00000
  O2 O 0.30489 0.04653 0.04923 1.00000
  O3 O 0.95347 0.69511 0.45077 1.00000
  O4 O 0.04653 0.30489 0.95077 1.00000
  O5 O 0.08472 0.33179 0.52201 1.00000
  O6 O 0.91528 0.66821 0.02201 1.00000
  O7 O 0.33179 0.08472 0.47799 1.00000
  O8 O 0.66821 0.91528 0.97799 1.00000
  O9 O 0.37115 0.62885 0.25000 1.00000
  O10 O 0.62885 0.37115 0.75000 1.00000
  O11 O 0.64014 0.35986 0.25000 1.00000
  O12 O 0.35986 0.64014 0.75000 1.00000
  O13 O 0.92765 0.07235 0.25000 1.00000
  O14 O 0.07235 0.92765 0.75000 1.00000
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