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SrSmEuNbO6

Alexandria ALEX

Alex-ID: agm077908026 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrSmEuNbO6
Alex-ID
agm077908026
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.56
ų
Cell a
5.8935
Å
Cell b
6.0051
Å
Cell c
8.4377
Å
α angle
90.75
°
β angle
90.73
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSmEuNbO6
Sr
2.00 · 10.0%
Sm
2.00 · 10.0%
Eu
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-3.4092
eV/atom
Corrected total energy
-181.1962
eV
Raw total energy
-172.7687
eV

Electronic Structure

Indirect band gap
0.0536
eV
Direct band gap
0.0536
eV
DOS at Fermi level
44.6265
Total magnetisation
-13.9951
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

Sr4Nb2O9 Eu3NbO6 Sr7Nb6O21 SrNb2O4 Sm2O3

Computed at

2025-01-09 23:24:52

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: agm077908026).

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 agm077908026
data_agm077908026
_cell_length_a     5.89355
_cell_length_b     6.00506
_cell_length_c     8.43769
_cell_angle_alpha  90.74688
_cell_angle_beta   90.73175
_cell_angle_gamma  90.36192
_cell_volume       298.56339
_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 0.99471 0.01278 0.23980 1.00000
  Sr2 Sr 0.00529 0.98722 0.76020 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Eu1 Eu 0.48924 0.51467 0.73714 1.00000
  Eu2 Eu 0.51076 0.48533 0.26286 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.93828 0.43983 0.26538 1.00000
  O2 O 0.06172 0.56017 0.73462 1.00000
  O3 O 0.82368 0.21803 0.55055 1.00000
  O4 O 0.17632 0.78197 0.44945 1.00000
  O5 O 0.79399 0.82607 0.99816 1.00000
  O6 O 0.20601 0.17393 0.00184 1.00000
  O7 O 0.70288 0.67282 0.50528 1.00000
  O8 O 0.29712 0.32718 0.49472 1.00000
  O9 O 0.55511 0.07034 0.23411 1.00000
  O10 O 0.44489 0.92966 0.76589 1.00000
  O11 O 0.67583 0.28203 0.94248 1.00000
  O12 O 0.32417 0.71797 0.05752 1.00000
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