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Eu2NbGaO6

Alexandria ALEX

Alex-ID: agm077951817 · Space group: C2/m (#12)

Basic Information

Formula
Eu2NbGaO6
Alex-ID
agm077951817
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.91
ų
Cell a
5.6191
Å
Cell b
5.6191
Å
Cell c
5.6597
Å
α angle
59.79
°
β angle
120.21
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2NbGaO6
Eu
2.00 · 20.0%
Nb
1.00 · 10.0%
Ga
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-3.0448
eV/atom
Corrected total energy
-93.8447
eV
Raw total energy
-89.6309
eV

Electronic Structure

Indirect band gap
0.1428
eV
Direct band gap
0.1428
eV
DOS at Fermi level
17.3347
Total magnetisation
-14.0028
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Eu3NbO6 EuNbGaO5 GaO

Computed at

2025-01-09 22:22:15

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: agm077951817).

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 agm077951817
data_agm077951817
_cell_length_a     5.61911
_cell_length_b     5.61911
_cell_length_c     5.65969
_cell_angle_alpha  59.78774
_cell_angle_beta   120.21226
_cell_angle_gamma  120.04266
_cell_volume       125.91351
_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 0.74932 0.25068 0.24081 1.00000
  Eu2 Eu 0.25068 0.74932 0.75919 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20820 0.28765 0.20858 1.00000
  O2 O 0.79180 0.71235 0.79142 1.00000
  O3 O 0.75115 0.24885 0.67804 1.00000
  O4 O 0.24885 0.75115 0.32196 1.00000
  O5 O 0.71235 0.79180 0.20858 1.00000
  O6 O 0.28765 0.20820 0.79142 1.00000
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