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CaCr2Ru

Alexandria ALEX

Alex-ID: agm002811358 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaCr2Ru
Alex-ID
agm002811358
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
166.09
ų
Cell a
4.4665
Å
Cell b
4.4665
Å
Cell c
8.9042
Å
α angle
75.47
°
β angle
75.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2Ru
Ru
2.00 · 25.0%
Ca
2.00 · 25.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9807
eV/atom
Formation energy
0.9807
eV/atom
Corrected total energy
-53.2034
eV
Raw total energy
-53.2034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.5797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ca Cr Ru

Computed at

2017-01-15 14:38:05

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: agm002811358).

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 agm002811358
data_agm002811358
_cell_length_a     4.46654
_cell_length_b     4.46654
_cell_length_c     8.90416
_cell_angle_alpha  75.47444
_cell_angle_beta   75.47444
_cell_angle_gamma  90.00000
_cell_volume       166.08753
_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 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.87468 0.12500 0.25000 1.00000
  Cr2 Cr 0.87532 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.12532 0.75000 1.00000
  Cr4 Cr 0.87500 0.12468 0.75000 1.00000
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