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Fe2Mo3

Alexandria ALEX

Alex-ID: agm005506718 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe2Mo3
Alex-ID
agm005506718
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
140.18
ų
Cell a
7.9028
Å
Cell b
6.8315
Å
Cell c
5.1936
Å
α angle
80.93
°
β angle
58.61
°
γ angle
40.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Mo3
Fe
4.00 · 40.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2588
eV/atom
Formation energy
0.2510
eV/atom
Corrected total energy
-96.3270
eV
Raw total energy
-96.3270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
12.5338
Total magnetisation
4.2636
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Fe7Mo6 Mo

Computed at

2023-03-20 05:40:58.621649

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: agm005506718).

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 agm005506718
data_agm005506718
_cell_length_a     7.90277
_cell_length_b     6.83153
_cell_length_c     5.19358
_cell_angle_alpha  80.92747
_cell_angle_beta   58.60904
_cell_angle_gamma  40.46348
_cell_volume       140.18360
_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 0.35225 0.55120 0.19933 1.00000
  Fe2 Fe 0.89722 0.19933 0.55120 1.00000
  Fe3 Fe 0.69880 0.89775 0.35278 1.00000
  Fe4 Fe 0.05067 0.35278 0.89775 1.00000
  Mo1 Mo 0.36274 0.42333 0.74591 1.00000
  Mo2 Mo 0.46801 0.74591 0.42333 1.00000
  Mo3 Mo 0.82667 0.88726 0.78199 1.00000
  Mo4 Mo 0.50409 0.78199 0.88726 1.00000
  Mo5 Mo 0.91977 0.08023 0.08023 1.00000
  Mo6 Mo 0.16977 0.33023 0.33023 1.00000
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