Navigation

HEAS Data Platform · Materials Science Database

Er2Nb2O7

Alexandria ALEX

Alex-ID: agm002232012 · Space group: C2/m (#12)

Basic Information

Formula
Er2Nb2O7
Alex-ID
agm002232012
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.39
ų
Cell a
5.6378
Å
Cell b
5.7927
Å
Cell c
5.7927
Å
α angle
111.86
°
β angle
96.11
°
γ angle
96.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Nb2O7
Nb
2.00 · 18.2%
O
7.00 · 63.6%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-3.3799
eV/atom
Corrected total energy
-101.1511
eV
Raw total energy
-96.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
3.0794
Total magnetisation
0.7528
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

ErNbO4 NbO Er2O3

Computed at

2018-12-29 04:43:48

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: agm002232012).

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 agm002232012
data_agm002232012
_cell_length_a     5.63784
_cell_length_b     5.79273
_cell_length_c     5.79273
_cell_angle_alpha  111.85711
_cell_angle_beta   96.10883
_cell_angle_gamma  96.10883
_cell_volume       172.38570
_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 0.60205 0.72892 0.72892 1.00000
  Nb2 Nb 0.39795 0.27108 0.27108 1.00000
  O1 O 0.78992 0.94039 0.59408 1.00000
  O2 O 0.78992 0.59408 0.94039 1.00000
  O3 O 0.24898 0.57938 0.57938 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.75102 0.42062 0.42062 1.00000
  O6 O 0.21008 0.40592 0.05961 1.00000
  O7 O 0.21008 0.05961 0.40592 1.00000
  Er1 Er 0.00000 0.31403 0.68597 1.00000
  Er2 Er 0.00000 0.68597 0.31403 1.00000
Get direct link