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Fe(MoO3)2

Alexandria ALEX

Alex-ID: agm097204573 · Space group: P1 (#1)

Basic Information

Formula
Fe(MoO3)2
Alex-ID
agm097204573
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.85
ų
Cell a
3.8049
Å
Cell b
3.8654
Å
Cell c
9.0439
Å
α angle
102.46
°
β angle
91.16
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(MoO3)2
Fe
1.00 · 11.1%
Mo
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
-1.8555
eV/atom
Corrected total energy
-76.5733
eV
Raw total energy
-62.5646
eV

Electronic Structure

Indirect band gap
0.7350
eV
Direct band gap
0.7664
eV
DOS at Fermi level
-0.0451
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_2153_spg2

Decomposition

Fe2(MoO4)3 Fe2O3 MoO2

Computed at

2025-04-08 14:23:10

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: agm097204573).

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 agm097204573
data_agm097204573
_cell_length_a     3.80491
_cell_length_b     3.86536
_cell_length_c     9.04392
_cell_angle_alpha  102.46200
_cell_angle_beta   91.15975
_cell_angle_gamma  89.67784
_cell_volume       129.85135
_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 0.46445 0.60834 0.86141 1.00000
  Mo1 Mo 0.98167 0.72146 0.16644 1.00000
  Mo2 Mo 0.01733 0.00224 0.62209 1.00000
  O1 O 0.97348 0.60606 0.94970 1.00000
  O2 O 0.99427 0.90426 0.42588 1.00000
  O3 O 0.53307 0.04659 0.71853 1.00000
  O4 O 0.47999 0.79295 0.12876 1.00000
  O5 O 0.07211 0.52590 0.66582 1.00000
  O6 O 0.98363 0.29220 0.21137 1.00000
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