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CaFe2Ru

Alexandria ALEX

Alex-ID: agm004166992 · Space group: Cm (#8)

Basic Information

Formula
CaFe2Ru
Alex-ID
agm004166992
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
67.45
ų
Cell a
4.7715
Å
Cell b
4.7715
Å
Cell c
5.2187
Å
α angle
75.30
°
β angle
75.30
°
γ angle
36.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2Ru
Ru
1.00 · 25.0%
Ca
1.00 · 25.0%
Fe
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4314
eV/atom
Formation energy
0.4314
eV/atom
Corrected total energy
-26.4778
eV
Raw total energy
-26.4778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.8149
Total magnetisation
4.8385
μB

Additional Information

Prototype ID

ABC2_6867_spg12

Decomposition

Ca Fe Ru

Computed at

2022-12-08 22:58:57

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: agm004166992).

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 agm004166992
data_agm004166992
_cell_length_a     4.77148
_cell_length_b     4.77148
_cell_length_c     5.21867
_cell_angle_alpha  75.29739
_cell_angle_beta   75.29739
_cell_angle_gamma  36.08842
_cell_volume       67.44577
_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 0.47212 0.47212 0.59325 1.00000
  Ca1 Ca 0.24948 0.24948 0.24436 1.00000
  Fe1 Fe 0.03310 0.03310 0.91947 1.00000
  Fe2 Fe 0.74529 0.74529 0.74293 1.00000
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