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FeSbMoO6

Alexandria ALEX

Alex-ID: agm005102167 · Space group: P4_2nm (#102)

Basic Information

Formula
FeSbMoO6
Alex-ID
agm005102167
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
212.79
ų
Cell a
4.7198
Å
Cell b
4.7198
Å
Cell c
9.5522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSbMoO6
Fe
2.00 · 11.1%
Sb
2.00 · 11.1%
Mo
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.9747
eV/atom
Corrected total energy
-141.8756
eV
Raw total energy
-120.9202
eV

Electronic Structure

Indirect band gap
1.2897
eV
Direct band gap
1.3421
eV
DOS at Fermi level
-0.0025
Total magnetisation
10.0066
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

FeSbO4 MoO2

Computed at

2022-08-09 10:10:13.415535

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: agm005102167).

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 agm005102167
data_agm005102167
_cell_length_a     4.71985
_cell_length_b     4.71985
_cell_length_c     9.55218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.79344
_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
  Fe1 Fe 0.50000 0.50000 0.16877 1.00000
  Fe2 Fe 0.00000 0.00000 0.66877 1.00000
  Sb1 Sb 0.50000 0.50000 0.83381 1.00000
  Sb2 Sb 0.00000 0.00000 0.33381 1.00000
  Mo1 Mo 0.50000 0.50000 0.50164 1.00000
  Mo2 Mo 0.00000 0.00000 0.00164 1.00000
  O1 O 0.20614 0.79386 0.49106 1.00000
  O2 O 0.79386 0.20614 0.49106 1.00000
  O3 O 0.29386 0.29386 0.99106 1.00000
  O4 O 0.70614 0.70614 0.99106 1.00000
  O5 O 0.18897 0.81103 0.16591 1.00000
  O6 O 0.81103 0.18897 0.16591 1.00000
  O7 O 0.31103 0.31103 0.66591 1.00000
  O8 O 0.68897 0.68897 0.66591 1.00000
  O9 O 0.79822 0.20178 0.84092 1.00000
  O10 O 0.20178 0.79822 0.84092 1.00000
  O11 O 0.70178 0.70178 0.34092 1.00000
  O12 O 0.29822 0.29822 0.34092 1.00000
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