Navigation

HEAS Data Platform · Materials Science Database

Sr4ErNb3FeO15

Alexandria ALEX

Alex-ID: agm010558828 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Sr4ErNb3FeO15
Alex-ID
agm010558828
Elements
5
Sites
24
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
313.71
ų
Cell a
5.6268
Å
Cell b
5.6268
Å
Cell c
11.4413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ErNb3FeO15
Sr
4.00 · 16.7%
Er
1.00 · 4.2%
Nb
3.00 · 12.5%
Fe
1.00 · 4.2%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-3.0199
eV/atom
Corrected total energy
-196.8428
eV
Raw total energy
-183.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7055
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3D4E15_1_spg156

Decomposition

Sr2NbFeO6 ErO2 Sr2Nb2O7

Computed at

2024-07-12 02:30:41.449557

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: agm010558828).

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 agm010558828
data_agm010558828
_cell_length_a     5.62679
_cell_length_b     5.62679
_cell_length_c     11.44127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       313.70858
_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 0.66667 0.33333 0.42936 1.00000
  Sr2 Sr 0.00000 0.00000 0.56977 1.00000
  Sr3 Sr 0.33333 0.66667 0.00347 1.00000
  Sr4 Sr 0.66667 0.33333 0.78501 1.00000
  Er1 Er 0.00000 0.00000 0.23977 1.00000
  Nb1 Nb 0.33333 0.66667 0.67974 1.00000
  Nb2 Nb 0.33333 0.66667 0.30292 1.00000
  Nb3 Nb 0.00000 0.00000 0.90558 1.00000
  Fe1 Fe 0.66667 0.33333 0.10009 1.00000
  O1 O 0.99182 0.49591 0.60367 1.00000
  O2 O 0.50409 0.49591 0.60367 1.00000
  O3 O 0.50409 0.00818 0.60367 1.00000
  O4 O 0.68383 0.84191 0.38210 1.00000
  O5 O 0.15809 0.84191 0.38210 1.00000
  O6 O 0.15809 0.31617 0.38210 1.00000
  O7 O 0.99222 0.49611 0.19299 1.00000
  O8 O 0.50389 0.49611 0.19299 1.00000
  O9 O 0.50389 0.00778 0.19299 1.00000
  O10 O 0.66547 0.83273 0.80793 1.00000
  O11 O 0.16727 0.83273 0.80793 1.00000
  O12 O 0.16727 0.33453 0.80793 1.00000
  O13 O 0.82991 0.17009 0.00805 1.00000
  O14 O 0.82991 0.65982 0.00805 1.00000
  O15 O 0.34018 0.17009 0.00805 1.00000
Get direct link