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Cr15(FeMo)2

Alexandria ALEX

Alex-ID: agm009265441 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cr15(FeMo)2
Alex-ID
agm009265441
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.12
ų
Cell a
6.2652
Å
Cell b
6.2652
Å
Cell c
6.2652
Å
α angle
79.60
°
β angle
79.60
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr15(FeMo)2
Cr
15.00 · 78.9%
Fe
2.00 · 10.5%
Mo
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2585
eV/atom
Formation energy
0.2549
eV/atom
Corrected total energy
-178.0954
eV
Raw total energy
-178.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
20.7710
Total magnetisation
2.9499
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

CrFe3Mo2 Cr Mo

Computed at

2024-05-28 18:37:41.269716

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: agm009265441).

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 agm009265441
data_agm009265441
_cell_length_a     6.26520
_cell_length_b     6.26520
_cell_length_c     6.26520
_cell_angle_alpha  79.60277
_cell_angle_beta   79.60277
_cell_angle_gamma  79.60277
_cell_volume       235.11921
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.68014 0.31986 1.00000
  Cr5 Cr 0.68014 0.31986 0.00000 1.00000
  Cr6 Cr 0.31986 0.00000 0.68014 1.00000
  Cr7 Cr 0.31986 0.68014 0.00000 1.00000
  Cr8 Cr 0.68014 0.00000 0.31986 1.00000
  Cr9 Cr 0.00000 0.31986 0.68014 1.00000
  Cr10 Cr 0.17005 0.65956 0.65956 1.00000
  Cr11 Cr 0.65956 0.65956 0.17005 1.00000
  Cr12 Cr 0.65956 0.17005 0.65956 1.00000
  Cr13 Cr 0.82995 0.34044 0.34044 1.00000
  Cr14 Cr 0.34044 0.34044 0.82995 1.00000
  Cr15 Cr 0.34044 0.82995 0.34044 1.00000
  Fe1 Fe 0.08952 0.08952 0.08952 1.00000
  Fe2 Fe 0.91048 0.91048 0.91048 1.00000
  Mo1 Mo 0.32576 0.32576 0.32576 1.00000
  Mo2 Mo 0.67424 0.67424 0.67424 1.00000
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