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Sr2SmFeCu2O7

Alexandria ALEX

Alex-ID: agm011152871 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
Sr2SmFeCu2O7
Alex-ID
agm011152871
Elements
5
Sites
26
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
354.11
ų
Cell a
12.3225
Å
Cell b
12.3225
Å
Cell c
12.3225
Å
α angle
154.44
°
β angle
153.94
°
γ angle
36.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SmFeCu2O7
Sr
4.00 · 15.4%
Sm
2.00 · 7.7%
Fe
2.00 · 7.7%
Cu
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-2.3704
eV/atom
Corrected total energy
-180.8146
eV
Raw total energy
-165.5165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1611
eV
DOS at Fermi level
4.2008
Total magnetisation
10.0080
μB

Additional Information

Prototype ID

ABC2D2E7_47_spg8

Decomposition

SrCuO2 SmFeO3

Computed at

2024-08-18 12:50:18.120956

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: agm011152871).

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 agm011152871
data_agm011152871
_cell_length_a     12.32246
_cell_length_b     12.32246
_cell_length_c     12.32246
_cell_angle_alpha  154.44019
_cell_angle_beta   153.94439
_cell_angle_gamma  36.82179
_cell_volume       354.10531
_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 0.16941 0.66241 0.52925 1.00000
  Sr2 Sr 0.83059 0.35984 0.49300 1.00000
  Sr3 Sr 0.63316 0.16241 0.49300 1.00000
  Sr4 Sr 0.36684 0.85984 0.52925 1.00000
  Sm1 Sm 0.50000 0.01606 0.51606 1.00000
  Sm2 Sm 0.00000 0.51606 0.51606 1.00000
  Fe1 Fe 0.81923 0.72216 0.04139 1.00000
  Fe2 Fe 0.18077 0.22216 0.90292 1.00000
  Cu1 Cu 0.07296 0.09015 0.01532 1.00000
  Cu2 Cu 0.92704 0.94236 0.01719 1.00000
  Cu3 Cu 0.57483 0.59015 0.01719 1.00000
  Cu4 Cu 0.42517 0.44236 0.01532 1.00000
  O1 O 0.14074 0.86448 0.50521 1.00000
  O2 O 0.85926 0.36448 0.72374 1.00000
  O3 O 0.31122 0.82812 0.01246 1.00000
  O4 O 0.68878 0.70125 0.51691 1.00000
  O5 O 0.31566 0.32812 0.51691 1.00000
  O6 O 0.68434 0.20125 0.01246 1.00000
  O7 O 0.81684 0.33327 0.01807 1.00000
  O8 O 0.18316 0.20122 0.51643 1.00000
  O9 O 0.81521 0.83327 0.51643 1.00000
  O10 O 0.18479 0.70122 0.01807 1.00000
  O11 O 0.63179 0.71725 0.99714 1.00000
  O12 O 0.36821 0.36535 0.08546 1.00000
  O13 O 0.22011 0.21725 0.08546 1.00000
  O14 O 0.77989 0.86535 0.99714 1.00000
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