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CaYCr2

Alexandria ALEX

Alex-ID: agm002811368 · Space group: I-42d (#122)

Basic Information

Formula
CaYCr2
Alex-ID
agm002811368
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
202.04
ų
Cell a
7.9729
Å
Cell b
7.9729
Å
Cell c
6.4719
Å
α angle
51.98
°
β angle
51.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYCr2
Y
2.00 · 25.0%
Cr
4.00 · 50.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9096
eV/atom
Formation energy
0.9096
eV/atom
Corrected total energy
-48.1473
eV
Raw total energy
-48.1473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7671
Total magnetisation
15.5552
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca Y Cr

Computed at

2017-01-15 15:20:19

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: agm002811368).

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 agm002811368
data_agm002811368
_cell_length_a     7.97289
_cell_length_b     7.97289
_cell_length_c     6.47192
_cell_angle_alpha  51.97826
_cell_angle_beta   51.97826
_cell_angle_gamma  90.00000
_cell_volume       202.04147
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.62901 0.12500 0.25000 1.00000
  Cr2 Cr 0.12099 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.37099 0.75000 1.00000
  Cr4 Cr 0.87500 0.87901 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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