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RbFe2Mo

Alexandria ALEX

Alex-ID: agm002829068 · Space group: I-42d (#122)

Basic Information

Formula
RbFe2Mo
Alex-ID
agm002829068
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.22
ų
Cell a
7.1203
Å
Cell b
7.1203
Å
Cell c
5.9975
Å
α angle
53.59
°
β angle
53.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFe2Mo
Mo
2.00 · 25.0%
Fe
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.7035
eV/atom
Formation energy
1.6959
eV/atom
Corrected total energy
-43.8809
eV
Raw total energy
-43.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Fe2Mo Rb

Computed at

2017-01-21 05:51:35

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: agm002829068).

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 agm002829068
data_agm002829068
_cell_length_a     7.12029
_cell_length_b     7.12029
_cell_length_c     5.99748
_cell_angle_alpha  53.58663
_cell_angle_beta   53.58663
_cell_angle_gamma  90.00000
_cell_volume       165.22211
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.70406 0.12500 0.25000 1.00000
  Fe2 Fe 0.04594 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.29594 0.75000 1.00000
  Fe4 Fe 0.87500 0.95406 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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