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Sr2Sm2Fe(MoO6)2

Alexandria ALEX

Alex-ID: agm010688983 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2Sm2Fe(MoO6)2
Alex-ID
agm010688983
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.65
ų
Cell a
5.6417
Å
Cell b
5.6565
Å
Cell c
9.5169
Å
α angle
72.60
°
β angle
72.83
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sm2Fe(MoO6)2
Sr
2.00 · 10.5%
Sm
2.00 · 10.5%
Fe
1.00 · 5.3%
Mo
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-2.8573
eV/atom
Corrected total energy
-156.7373
eV
Raw total energy
-138.5148
eV

Electronic Structure

Indirect band gap
1.0726
eV
Direct band gap
1.1581
eV
DOS at Fermi level
-0.0185
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D2E12_1_spg166

Decomposition

Sm3FeO6 SmFeO3 SrMoO3 SrMoO4

Computed at

2025-02-05 20:34:56

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: agm010688983).

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 agm010688983
data_agm010688983
_cell_length_a     5.64165
_cell_length_b     5.65646
_cell_length_c     9.51689
_cell_angle_alpha  72.59631
_cell_angle_beta   72.82611
_cell_angle_gamma  59.83074
_cell_volume       246.64520
_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 0.86022 0.85926 0.42228 1.00000
  Sr2 Sr 0.14403 0.13271 0.59294 1.00000
  Sm1 Sm 0.70741 0.71624 0.86259 1.00000
  Sm2 Sm 0.29164 0.29394 0.11685 1.00000
  Fe1 Fe 0.99716 0.00316 0.99914 1.00000
  Mo1 Mo 0.58031 0.57898 0.26019 1.00000
  Mo2 Mo 0.41960 0.42198 0.73969 1.00000
  O1 O 0.45242 0.87632 0.35473 1.00000
  O2 O 0.32009 0.44797 0.35738 1.00000
  O3 O 0.88060 0.31691 0.35373 1.00000
  O4 O 0.56518 0.10421 0.64356 1.00000
  O5 O 0.70330 0.54176 0.64728 1.00000
  O6 O 0.11775 0.68450 0.64362 1.00000
  O7 O 0.29015 0.70479 0.88289 1.00000
  O8 O 0.12235 0.29477 0.88644 1.00000
  O9 O 0.67420 0.13314 0.89356 1.00000
  O10 O 0.69816 0.31712 0.11451 1.00000
  O11 O 0.86762 0.70180 0.11205 1.00000
  O12 O 0.30780 0.87043 0.11656 1.00000
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