Navigation

HEAS Data Platform · Materials Science Database

CaCuO2

Alexandria ALEX

Alex-ID: agm005228199 · Space group: P-1 (#2)

Basic Information

Formula
CaCuO2
Alex-ID
agm005228199
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.23
ų
Cell a
3.8825
Å
Cell b
6.9847
Å
Cell c
7.7653
Å
α angle
97.34
°
β angle
103.06
°
γ angle
94.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuO2
Ca
4.00 · 25.0%
Cu
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-2.0264
eV/atom
Corrected total energy
-96.7360
eV
Raw total energy
-91.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.1267
Total magnetisation
1.6987
μB

Additional Information

Prototype ID

ABC2_8728_spg2

Decomposition

CaCu3O4 CaO

Computed at

2023-05-07 09:45:21.533696

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: agm005228199).

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 agm005228199
data_agm005228199
_cell_length_a     3.88255
_cell_length_b     6.98470
_cell_length_c     7.76535
_cell_angle_alpha  97.34374
_cell_angle_beta   103.05974
_cell_angle_gamma  94.40948
_cell_volume       202.23198
_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 0.40294 0.64592 0.30411 1.00000
  Ca2 Ca 0.59706 0.35408 0.69589 1.00000
  Ca3 Ca 0.27859 0.22589 0.02072 1.00000
  Ca4 Ca 0.72141 0.77411 0.97928 1.00000
  Cu1 Cu 0.11580 0.66478 0.64783 1.00000
  Cu2 Cu 0.79864 0.96336 0.63467 1.00000
  Cu3 Cu 0.20136 0.03664 0.36533 1.00000
  Cu4 Cu 0.88420 0.33522 0.35217 1.00000
  O1 O 0.38198 0.30944 0.34561 1.00000
  O2 O 0.29845 0.90844 0.14478 1.00000
  O3 O 0.70155 0.09156 0.85522 1.00000
  O4 O 0.61802 0.69056 0.65439 1.00000
  O5 O 0.19654 0.52318 0.84503 1.00000
  O6 O 0.99636 0.81135 0.44972 1.00000
  O7 O 0.80346 0.47682 0.15497 1.00000
  O8 O 0.00364 0.18865 0.55028 1.00000
Get direct link