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Fe5Mo4

Alexandria ALEX

Alex-ID: agm005502038 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe5Mo4
Alex-ID
agm005502038
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.06
ų
Cell a
6.4674
Å
Cell b
6.4674
Å
Cell c
6.4674
Å
α angle
93.28
°
β angle
93.28
°
γ angle
152.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Mo4
Fe
5.00 · 55.6%
Mo
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
0.0966
eV/atom
Corrected total energy
-84.7686
eV
Raw total energy
-84.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.7598
Total magnetisation
10.5586
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Fe2Mo Fe7Mo6

Computed at

2023-03-19 13:07:45.602193

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: agm005502038).

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 agm005502038
data_agm005502038
_cell_length_a     6.46739
_cell_length_b     6.46739
_cell_length_c     6.46739
_cell_angle_alpha  93.28304
_cell_angle_beta   93.28304
_cell_angle_gamma  152.30856
_cell_volume       122.05712
_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 0.33520 0.66480 0.00000 1.00000
  Fe3 Fe 0.66480 0.33520 0.00000 1.00000
  Fe4 Fe 0.33520 0.33520 0.67040 1.00000
  Fe5 Fe 0.66480 0.66480 0.32960 1.00000
  Mo1 Mo 0.00000 0.67320 0.67320 1.00000
  Mo2 Mo 0.00000 0.32680 0.32680 1.00000
  Mo3 Mo 0.32680 0.00000 0.32680 1.00000
  Mo4 Mo 0.67320 0.00000 0.67320 1.00000
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