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YCr2Co3

Alexandria ALEX

Alex-ID: agm040083604 · Space group: Cmmm (#65)

Basic Information

Formula
YCr2Co3
Alex-ID
agm040083604
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.13
ų
Cell a
5.0403
Å
Cell b
5.0403
Å
Cell c
4.0256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr2Co3
Y
1.00 · 16.7%
Cr
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
0.0678
eV/atom
Corrected total energy
-46.6741
eV
Raw total energy
-46.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.2312
Total magnetisation
2.2744
μB

Additional Information

Prototype ID

AB2C3_407_spg38

Decomposition

YCo3 Cr

Computed at

2024-09-13 13:14:54.739749

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: agm040083604).

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 agm040083604
data_agm040083604
_cell_length_a     5.04034
_cell_length_b     5.04034
_cell_length_c     4.02559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.64685
_cell_volume       84.13488
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.18636 0.81364 0.00000 1.00000
  Co2 Co 0.81364 0.18636 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
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