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LiEuNb2O7

Alexandria ALEX

Alex-ID: agm002159495 · Space group: I-4m2 (#119)

Basic Information

Formula
LiEuNb2O7
Alex-ID
agm002159495
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
153.08
ų
Cell a
3.9022
Å
Cell b
3.9022
Å
Cell c
10.4248
Å
α angle
100.79
°
β angle
100.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEuNb2O7
Eu
1.00 · 9.1%
Nb
2.00 · 18.2%
O
7.00 · 63.6%
Li
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-2.9908
eV/atom
Corrected total energy
-99.9340
eV
Raw total energy
-95.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.2224
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D7_26_spg119

Decomposition

EuNbO4 LiNbO3

Computed at

2018-07-21 08:46:08

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: agm002159495).

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 agm002159495
data_agm002159495
_cell_length_a     3.90224
_cell_length_b     3.90224
_cell_length_c     10.42480
_cell_angle_alpha  100.78630
_cell_angle_beta   100.78842
_cell_angle_gamma  89.99903
_cell_volume       153.08191
_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
  Eu1 Eu 0.00084 0.00084 0.00000 1.00000
  Nb1 Nb 0.38556 0.38555 0.77091 1.00000
  Nb2 Nb 0.61463 0.61465 0.22909 1.00000
  O1 O 0.59227 0.09252 0.18509 1.00000
  O2 O 0.49955 0.49955 0.00000 1.00000
  O3 O 0.90743 0.40718 0.81491 1.00000
  O4 O 0.29531 0.29535 0.59068 1.00000
  O5 O 0.08987 0.58983 0.17991 1.00000
  O6 O 0.70467 0.70462 0.40932 1.00000
  O7 O 0.40992 0.90996 0.82009 1.00000
  Li1 Li 0.74996 0.24996 0.50000 1.00000
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