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Sm2FeSbO7

Alexandria ALEX

Alex-ID: agm005288122 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Sm2FeSbO7
Alex-ID
agm005288122
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
286.97
ų
Cell a
7.3998
Å
Cell b
7.3998
Å
Cell c
7.3998
Å
α angle
120.31
°
β angle
119.46
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2FeSbO7
Sm
4.00 · 18.2%
Fe
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8870
eV/atom
Corrected total energy
-176.9942
eV
Raw total energy
-161.6961
eV

Electronic Structure

Indirect band gap
1.6249
eV
Direct band gap
1.6249
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Sm2FeSbO7

Computed at

2023-05-09 04:44:39.563327

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: agm005288122).

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 agm005288122
data_agm005288122
_cell_length_a     7.39975
_cell_length_b     7.39975
_cell_length_c     7.39975
_cell_angle_alpha  120.31358
_cell_angle_beta   119.46238
_cell_angle_gamma  90.19571
_cell_volume       286.97173
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.91370 0.16370 0.75000 1.00000
  O2 O 0.32787 0.57787 0.75000 1.00000
  O3 O 0.91279 0.57621 0.73967 1.00000
  O4 O 0.33655 0.17313 0.76033 1.00000
  O5 O 0.91279 0.17313 0.33658 1.00000
  O6 O 0.33655 0.57621 0.16342 1.00000
  O7 O 0.08630 0.83630 0.25000 1.00000
  O8 O 0.67213 0.42213 0.25000 1.00000
  O9 O 0.08721 0.42379 0.26033 1.00000
  O10 O 0.66345 0.82687 0.23967 1.00000
  O11 O 0.08721 0.82687 0.66342 1.00000
  O12 O 0.66345 0.42379 0.83658 1.00000
  O13 O 0.62359 0.87359 0.75000 1.00000
  O14 O 0.37641 0.12641 0.25000 1.00000
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