Navigation

HEAS Data Platform · Materials Science Database

Fe3Mo4

Alexandria ALEX

Alex-ID: agm005486558 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe3Mo4
Alex-ID
agm005486558
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.18
ų
Cell a
10.5247
Å
Cell b
10.5247
Å
Cell c
10.5247
Å
α angle
163.04
°
β angle
163.04
°
γ angle
24.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Mo4
Fe
3.00 · 42.9%
Mo
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.1386
eV/atom
Corrected total energy
-67.7423
eV
Raw total energy
-67.7423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.0437
Total magnetisation
6.6342
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Fe7Mo6 Mo

Computed at

2023-03-17 23:43:44.948974

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: agm005486558).

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 agm005486558
data_agm005486558
_cell_length_a     10.52474
_cell_length_b     10.52474
_cell_length_c     10.52474
_cell_angle_alpha  163.03967
_cell_angle_beta   163.03967
_cell_angle_gamma  24.07476
_cell_volume       99.18083
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.71803 0.71803 0.00000 1.00000
  Fe3 Fe 0.28197 0.28197 0.00000 1.00000
  Mo1 Mo 0.85305 0.85305 0.00000 1.00000
  Mo2 Mo 0.14695 0.14695 0.00000 1.00000
  Mo3 Mo 0.57192 0.57192 0.00000 1.00000
  Mo4 Mo 0.42808 0.42808 0.00000 1.00000
Get direct link