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Ca2YCrO5

Alexandria ALEX

Alex-ID: agm005525985 · Space group: Ima2 (#46)

Basic Information

Formula
Ca2YCrO5
Alex-ID
agm005525985
Elements
4
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
247.85
ų
Cell a
8.8793
Å
Cell b
8.8793
Å
Cell c
8.8793
Å
α angle
144.07
°
β angle
142.63
°
γ angle
52.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YCrO5
Y
2.00 · 11.1%
Cr
2.00 · 11.1%
Ca
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-3.1253
eV/atom
Corrected total energy
-146.0192
eV
Raw total energy
-134.9703
eV

Electronic Structure

Indirect band gap
2.2518
eV
Direct band gap
2.2518
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_151_spg9

Decomposition

CaCr2O4 CaO Y2O3

Computed at

2023-08-12 00:20:15

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: agm005525985).

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 agm005525985
data_agm005525985
_cell_length_a     8.87929
_cell_length_b     8.87929
_cell_length_c     8.87929
_cell_angle_alpha  144.06952
_cell_angle_beta   142.62754
_cell_angle_gamma  52.81173
_cell_volume       247.84700
_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 0.70586 0.70750 0.91336 1.00000
  Y2 Y 0.29414 0.20750 0.00164 1.00000
  Cr1 Cr 0.50000 0.51625 0.01625 1.00000
  Cr2 Cr 0.00000 0.01624 0.01624 1.00000
  Ca1 Ca 0.37630 0.89805 0.47021 1.00000
  Ca2 Ca 0.07217 0.59392 0.47021 1.00000
  Ca3 Ca 0.62370 0.09392 0.52175 1.00000
  Ca4 Ca 0.92783 0.39805 0.52175 1.00000
  O1 O 0.66783 0.30395 0.47178 1.00000
  O2 O 0.33217 0.80395 0.63613 1.00000
  O3 O 0.29392 0.41495 0.96300 1.00000
  O4 O 0.70608 0.66908 0.12104 1.00000
  O5 O 0.95195 0.91495 0.12104 1.00000
  O6 O 0.04805 0.16908 0.96300 1.00000
  O7 O 0.26489 0.78222 0.00739 1.00000
  O8 O 0.73511 0.74249 0.51733 1.00000
  O9 O 0.72517 0.24249 0.00739 1.00000
  O10 O 0.27483 0.28222 0.51733 1.00000
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