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Cr9Fe2Ru

Alexandria ALEX

Alex-ID: agm045455913 · Space group: C2/m (#12)

Basic Information

Formula
Cr9Fe2Ru
Alex-ID
agm045455913
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.30
ų
Cell a
4.0509
Å
Cell b
6.3729
Å
Cell c
6.4491
Å
α angle
101.48
°
β angle
108.31
°
γ angle
108.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr9Fe2Ru
Cr
9.00 · 75.0%
Fe
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
0.0846
eV/atom
Corrected total energy
-111.7964
eV
Raw total energy
-111.7964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.0589
Total magnetisation
4.4250
μB

Additional Information

Prototype ID

AB2C9_169_spg1

Decomposition

CrFe11 Cr Ru

Computed at

2024-08-13 21:14:12.860469

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: agm045455913).

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 agm045455913
data_agm045455913
_cell_length_a     4.05089
_cell_length_b     6.37289
_cell_length_c     6.44906
_cell_angle_alpha  101.48454
_cell_angle_beta   108.31097
_cell_angle_gamma  108.57593
_cell_volume       141.30085
_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 0.67709 0.09111 0.26286 1.00000
  Cr2 Cr 0.32291 0.90889 0.73714 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.00747 0.26242 0.75252 1.00000
  Cr5 Cr 0.66277 0.32847 0.99677 1.00000
  Cr6 Cr 0.33052 0.16148 0.49965 1.00000
  Cr7 Cr 0.99253 0.73758 0.24748 1.00000
  Cr8 Cr 0.66948 0.83852 0.50035 1.00000
  Cr9 Cr 0.33723 0.67153 0.00323 1.00000
  Fe1 Fe 0.34248 0.42806 0.25683 1.00000
  Fe2 Fe 0.65752 0.57194 0.74317 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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