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CrCu2O3

Alexandria ALEX

Alex-ID: agm017353440 · Space group: C2/m (#12)

Basic Information

Formula
CrCu2O3
Alex-ID
agm017353440
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.02
ų
Cell a
5.2565
Å
Cell b
5.2565
Å
Cell c
5.9895
Å
α angle
81.55
°
β angle
81.55
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCu2O3
Cr
2.00 · 16.7%
Cu
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-1.4272
eV/atom
Corrected total energy
-82.7617
eV
Raw total energy
-74.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
3.8320
Total magnetisation
7.7092
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

CrCuO2 CuO

Computed at

2024-11-18 01:07:53.145680

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: agm017353440).

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 agm017353440
data_agm017353440
_cell_length_a     5.25649
_cell_length_b     5.25649
_cell_length_c     5.98950
_cell_angle_alpha  81.55313
_cell_angle_beta   81.55313
_cell_angle_gamma  119.98626
_cell_volume       137.01907
_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
  Cr1 Cr 0.83336 0.16664 0.50000 1.00000
  Cr2 Cr 0.16664 0.83336 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.67243 0.32757 0.00000 1.00000
  Cu3 Cu 0.32757 0.67243 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.89888 0.89888 0.31948 1.00000
  O2 O 0.10112 0.10112 0.68052 1.00000
  O3 O 0.22281 0.56067 0.31966 1.00000
  O4 O 0.56067 0.22281 0.31966 1.00000
  O5 O 0.77719 0.43933 0.68034 1.00000
  O6 O 0.43933 0.77719 0.68034 1.00000
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