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CaZrCr2(Co8Ru3)2

Alexandria ALEX

Alex-ID: agm010682004 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CaZrCr2(Co8Ru3)2
Alex-ID
agm010682004
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
332.34
ų
Cell a
6.4043
Å
Cell b
6.4043
Å
Cell c
11.9344
Å
α angle
90.14
°
β angle
90.14
°
γ angle
42.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZrCr2(Co8Ru3)2
Ca
1.00 · 3.8%
Zr
1.00 · 3.8%
Cr
2.00 · 7.7%
Co
16.00 · 61.5%
Ru
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-198.0648
eV
Raw total energy
-198.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
38.3617
Total magnetisation
22.3211
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Ca ZrRu Co Cr Ru

Computed at

2024-06-24 11:42:08.919491

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: agm010682004).

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 agm010682004
data_agm010682004
_cell_length_a     6.40432
_cell_length_b     6.40432
_cell_length_c     11.93436
_cell_angle_alpha  90.14367
_cell_angle_beta   90.14367
_cell_angle_gamma  42.76211
_cell_volume       332.34192
_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
  Ca1 Ca 0.49914 0.49914 0.50086 1.00000
  Zr1 Zr 0.99907 0.99907 0.00106 1.00000
  Cr1 Cr 0.68274 0.68274 0.31445 1.00000
  Cr2 Cr 0.18500 0.18500 0.81737 1.00000
  Co1 Co 0.60234 0.60234 0.10222 1.00000
  Co2 Co 0.10503 0.10503 0.60647 1.00000
  Co3 Co 0.89401 0.89401 0.39390 1.00000
  Co4 Co 0.39722 0.39722 0.89851 1.00000
  Co5 Co 0.10832 0.10832 0.39032 1.00000
  Co6 Co 0.60622 0.60622 0.89508 1.00000
  Co7 Co 0.39286 0.39286 0.10517 1.00000
  Co8 Co 0.89230 0.89230 0.60976 1.00000
  Co9 Co 0.25164 0.74928 0.24865 1.00000
  Co10 Co 0.75765 0.24814 0.75574 1.00000
  Co11 Co 0.74928 0.25164 0.24865 1.00000
  Co12 Co 0.24814 0.75765 0.75574 1.00000
  Co13 Co 0.99619 0.50090 0.49895 1.00000
  Co14 Co 0.49345 0.00082 0.99770 1.00000
  Co15 Co 0.50090 0.99619 0.49895 1.00000
  Co16 Co 0.00082 0.49345 0.99770 1.00000
  Ru1 Ru 0.32188 0.32188 0.32259 1.00000
  Ru2 Ru 0.82457 0.82457 0.82618 1.00000
  Ru3 Ru 0.17497 0.17497 0.17458 1.00000
  Ru4 Ru 0.67643 0.67643 0.67930 1.00000
  Ru5 Ru 0.81913 0.81913 0.17720 1.00000
  Ru6 Ru 0.32070 0.32070 0.68292 1.00000
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