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Fe2MoRu2

Alexandria ALEX

Alex-ID: agm002976366 · Space group: P4/mbm (#127)

Basic Information

Formula
Fe2MoRu2
Alex-ID
agm002976366
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
132.49
ų
Cell a
7.0806
Å
Cell b
7.0806
Å
Cell c
2.6428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2MoRu2
Ru
4.00 · 40.0%
Mo
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
0.2584
eV/atom
Corrected total energy
-90.0321
eV
Raw total energy
-90.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.6364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

MoRu3 Fe Fe2Mo

Computed at

2017-07-14 16:45:52

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: agm002976366).

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 agm002976366
data_agm002976366
_cell_length_a     7.08059
_cell_length_b     7.08059
_cell_length_c     2.64276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.49414
_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
  Ru1 Ru 0.37251 0.87251 0.00000 1.00000
  Ru2 Ru 0.87251 0.62749 0.00000 1.00000
  Ru3 Ru 0.62749 0.12749 0.00000 1.00000
  Ru4 Ru 0.12749 0.37251 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.16914 0.66914 0.50000 1.00000
  Fe2 Fe 0.66914 0.83086 0.50000 1.00000
  Fe3 Fe 0.83086 0.33086 0.50000 1.00000
  Fe4 Fe 0.33086 0.16914 0.50000 1.00000
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