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SrEuDyNbO6

Alexandria ALEX

Alex-ID: agm078296458 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrEuDyNbO6
Alex-ID
agm078296458
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.63
ų
Cell a
5.8196
Å
Cell b
5.9576
Å
Cell c
8.2961
Å
α angle
89.80
°
β angle
89.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrEuDyNbO6
Sr
2.00 · 10.0%
Eu
2.00 · 10.0%
Dy
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-3.4802
eV/atom
Corrected total energy
-182.3765
eV
Raw total energy
-173.9491
eV

Electronic Structure

Indirect band gap
0.1602
eV
Direct band gap
0.1602
eV
DOS at Fermi level
31.2559
Total magnetisation
14.0127
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Sr2DyNbO6 Sr7Nb6O21 Eu3NbO6 SrNb2O4 Dy2O3

Computed at

2025-01-09 23:15:24

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: agm078296458).

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 agm078296458
data_agm078296458
_cell_length_a     5.81964
_cell_length_b     5.95760
_cell_length_c     8.29605
_cell_angle_alpha  89.79913
_cell_angle_beta   89.74802
_cell_angle_gamma  90.00187
_cell_volume       287.62856
_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
  Sr1 Sr 0.01023 0.04336 0.74888 1.00000
  Sr2 Sr 0.98977 0.95664 0.25112 1.00000
  Eu1 Eu 0.51384 0.45275 0.24962 1.00000
  Eu2 Eu 0.48616 0.54725 0.75038 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.90291 0.47420 0.76451 1.00000
  O2 O 0.09709 0.52580 0.23549 1.00000
  O3 O 0.72093 0.69506 0.04943 1.00000
  O4 O 0.27907 0.30494 0.95057 1.00000
  O5 O 0.77987 0.19511 0.45580 1.00000
  O6 O 0.22013 0.80489 0.54420 1.00000
  O7 O 0.80625 0.22310 0.05101 1.00000
  O8 O 0.19375 0.77690 0.94899 1.00000
  O9 O 0.58824 0.96446 0.73591 1.00000
  O10 O 0.41176 0.03554 0.26409 1.00000
  O11 O 0.69001 0.71939 0.44676 1.00000
  O12 O 0.30999 0.28061 0.55324 1.00000
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