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U(Fe5Mo)2

Alexandria ALEX

Alex-ID: agm005268978 · Space group: Immm (#71)

Basic Information

Formula
U(Fe5Mo)2
Alex-ID
agm005268978
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.72
ų
Cell a
6.4729
Å
Cell b
6.4729
Å
Cell c
6.4729
Å
α angle
137.89
°
β angle
97.66
°
γ angle
97.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(Fe5Mo)2
U
1.00 · 7.7%
Fe
10.00 · 76.9%
Mo
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-117.2559
eV
Raw total energy
-117.2559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5630
Total magnetisation
15.6325
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Fe2Mo U2Fe3 Fe

Computed at

2023-05-06 13:32:01.658024

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: agm005268978).

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 agm005268978
data_agm005268978
_cell_length_a     6.47289
_cell_length_b     6.47289
_cell_length_c     6.47289
_cell_angle_alpha  137.88777
_cell_angle_beta   97.66082
_cell_angle_gamma  97.17261
_cell_volume       169.71944
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.78540 0.50000 0.28540 1.00000
  Fe6 Fe 0.21460 0.50000 0.71460 1.00000
  Fe7 Fe 0.77790 0.27790 0.50000 1.00000
  Fe8 Fe 0.22210 0.72210 0.50000 1.00000
  Fe9 Fe 0.35404 0.00000 0.35404 1.00000
  Fe10 Fe 0.64596 0.00000 0.64596 1.00000
  Mo1 Mo 0.35560 0.35560 0.00000 1.00000
  Mo2 Mo 0.64440 0.64440 0.00000 1.00000
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