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Fe5Re(NiMo)2

Alexandria ALEX

Alex-ID: agm005140495 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Fe5Re(NiMo)2
Alex-ID
agm005140495
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
250.28
ų
Cell a
3.8030
Å
Cell b
8.1124
Å
Cell c
8.1124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Re(NiMo)2
Fe
10.00 · 50.0%
Re
2.00 · 10.0%
Ni
4.00 · 20.0%
Mo
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
0.1978
eV/atom
Corrected total energy
-172.0273
eV
Raw total energy
-172.0273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9202
Total magnetisation
14.5284
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Fe2Mo FeNi Re3Ni Ni2Mo

Computed at

2022-07-14 19:43:08.584591

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: agm005140495).

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 agm005140495
data_agm005140495
_cell_length_a     3.80297
_cell_length_b     8.11236
_cell_length_c     8.11236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.27501
_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 0.50000 0.20456 0.06715 1.00000
  Fe2 Fe 0.50000 0.79544 0.93285 1.00000
  Fe3 Fe 0.50000 0.06715 0.79544 1.00000
  Fe4 Fe 0.50000 0.70456 0.43285 1.00000
  Fe5 Fe 0.50000 0.93285 0.20456 1.00000
  Fe6 Fe 0.50000 0.29544 0.56715 1.00000
  Fe7 Fe 0.50000 0.56715 0.70456 1.00000
  Fe8 Fe 0.50000 0.43285 0.29544 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.11607 0.61607 1.00000
  Ni2 Ni 0.00000 0.88393 0.38393 1.00000
  Ni3 Ni 0.00000 0.61607 0.88393 1.00000
  Ni4 Ni 0.00000 0.38393 0.11607 1.00000
  Mo1 Mo 0.00000 0.67900 0.17900 1.00000
  Mo2 Mo 0.00000 0.32100 0.82100 1.00000
  Mo3 Mo 0.00000 0.17900 0.32100 1.00000
  Mo4 Mo 0.00000 0.82100 0.67900 1.00000
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