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YbNbO4

Alexandria ALEX

Alex-ID: agm002173580 · Space group: I4_1/a (#88)

Basic Information

Formula
YbNbO4
Alex-ID
agm002173580
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
153.33
ų
Cell a
5.2885
Å
Cell b
5.2881
Å
Cell c
6.6373
Å
α angle
113.49
°
β angle
113.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbNbO4
Nb
2.00 · 16.7%
Yb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-3.0549
eV/atom
Corrected total energy
-99.5157
eV
Raw total energy
-93.8974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0923
eV
DOS at Fermi level
6.1805
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

YbNbO4

Computed at

2018-06-15 17:36:58

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: agm002173580).

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 agm002173580
data_agm002173580
_cell_length_a     5.28854
_cell_length_b     5.28812
_cell_length_c     6.63725
_cell_angle_alpha  113.49068
_cell_angle_beta   113.47911
_cell_angle_gamma  90.00139
_cell_volume       153.33380
_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 0.87506 0.62506 0.75005 1.00000
  Nb2 Nb 0.12492 0.37495 0.24994 1.00000
  Yb1 Yb 0.37502 0.12498 0.74998 1.00000
  Yb2 Yb 0.62499 0.87502 0.25001 1.00000
  O1 O 0.96356 0.77198 0.56220 1.00000
  O2 O 0.79024 0.46365 0.06225 1.00000
  O3 O 0.27194 0.09857 0.06217 1.00000
  O4 O 0.59866 0.29029 0.56233 1.00000
  O5 O 0.40134 0.70971 0.43766 1.00000
  O6 O 0.72806 0.90142 0.93782 1.00000
  O7 O 0.20977 0.53635 0.93775 1.00000
  O8 O 0.03644 0.22802 0.43778 1.00000
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