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SrFeMoO5

Alexandria ALEX

Alex-ID: agm005488629 · Space group: P1 (#1)

Basic Information

Formula
SrFeMoO5
Alex-ID
agm005488629
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.33
ų
Cell a
4.9364
Å
Cell b
4.8450
Å
Cell c
6.0160
Å
α angle
108.90
°
β angle
112.30
°
γ angle
93.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFeMoO5
Sr
1.00 · 12.5%
Fe
1.00 · 12.5%
Mo
1.00 · 12.5%
O
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2136
eV/atom
Formation energy
-2.2467
eV/atom
Corrected total energy
-63.7482
eV
Raw total energy
-53.9728
eV

Electronic Structure

Indirect band gap
2.3083
eV
Direct band gap
2.3478
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

ABCD5_149_spg1

Decomposition

FeO SrMoO4

Computed at

2023-03-19 03:47:58.283434

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: agm005488629).

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 agm005488629
data_agm005488629
_cell_length_a     4.93637
_cell_length_b     4.84500
_cell_length_c     6.01599
_cell_angle_alpha  108.90365
_cell_angle_beta   112.29638
_cell_angle_gamma  93.13300
_cell_volume       123.32635
_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 0.32728 0.22403 0.48878 1.00000
  Fe1 Fe 0.91521 0.92614 0.86082 1.00000
  Mo1 Mo 0.54573 0.56507 0.11081 1.00000
  O1 O 0.85468 0.88137 0.18609 1.00000
  O2 O 0.70011 0.29936 0.92200 1.00000
  O3 O 0.61635 0.73558 0.47949 1.00000
  O4 O 0.24491 0.62897 0.85250 1.00000
  O5 O 0.29282 0.23658 0.09371 1.00000
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