material

CaCu2O3
ID:

mp-7466
DOI:

10.17188/1288444

Tags: High pressure experimental phase Calcium dicopper trioxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.729 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.015 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.69 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ca2CuO3 + CuO
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SiC (mp-8062) <1 1 1> <1 0 1> 0.002 133.1
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.003 119.4
Si (mp-149) <1 0 0> <0 1 1> 0.004 119.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.005 125.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.006 222.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.007 196.3
GaTe (mp-542812) <0 0 1> <0 0 1> 0.007 75.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.012 222.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.015 55.7
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.017 199.1
LaF3 (mp-905) <0 0 1> <0 1 1> 0.021 318.5
LaF3 (mp-905) <1 0 1> <0 0 1> 0.021 211.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.025 196.3
Mg (mp-153) <1 0 0> <1 0 0> 0.026 83.5
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.028 75.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.028 241.6
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.030 221.0
BN (mp-984) <0 0 1> <1 1 1> 0.031 115.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.031 55.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.031 222.7
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.032 184.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.032 266.3
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.033 184.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.036 222.7
Ag (mp-124) <1 1 0> <0 1 0> 0.036 73.7
GaN (mp-804) <1 0 0> <1 0 0> 0.038 83.5
AlN (mp-661) <1 0 0> <1 0 0> 0.038 125.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.039 302.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.041 211.4
Au (mp-81) <1 1 0> <0 1 0> 0.042 73.7
PbSe (mp-2201) <1 1 0> <0 1 0> 0.043 110.5
Cu (mp-30) <1 1 0> <0 1 0> 0.049 36.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.050 292.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.051 60.4
Mg (mp-153) <1 1 1> <0 1 1> 0.052 119.4
GaSb (mp-1156) <1 1 0> <0 1 0> 0.052 110.5
GaTe (mp-542812) <1 0 0> <1 0 1> 0.058 44.4
Cu (mp-30) <1 0 0> <0 1 1> 0.061 39.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.062 287.0
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.062 167.0
CdSe (mp-2691) <1 1 0> <0 1 0> 0.062 110.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.063 241.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.064 287.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.064 302.1
AlN (mp-661) <1 0 1> <0 1 1> 0.065 199.1
SiC (mp-11714) <1 1 1> <1 0 1> 0.070 221.9
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.071 110.5
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.072 159.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.076 57.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.078 302.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
190 78 45 0 0 0
78 103 55 0 0 0
45 55 76 0 0 0
0 0 0 21 0 0
0 0 0 0 24 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
7.6 -5.4 -0.5 0 0 0
-5.4 19.7 -11.1 0 0 0
-0.5 -11.1 21.4 0 0 0
0 0 0 47 0 0
0 0 0 0 41.3 0
0 0 0 0 0 16.3
Shear Modulus GV
34 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
1.76
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca7Cu17O24 (mp-765523) 0.3503 0.032 3
SrCu2O3 (mp-753181) 0.5191 0.030 3
Li7(CuO2)6 (mp-758382) 0.6281 0.022 3
LiCu3O4 (mp-756188) 0.5983 0.048 3
Li3FeF5 (mp-776683) 0.6366 0.101 3
Li4Co(OF)2 (mp-853163) 0.6122 0.084 4
Li3FeOF4 (mp-773439) 0.7119 0.074 4
Li3NiO2F (mp-765537) 0.6441 0.093 4
NaBi2AuO5 (mp-557498) 0.7310 0.000 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Ca_sv Cu_pv
Final Energy/Atom
-5.5490 eV
Corrected Energy
-70.8016 eV
-70.8016 eV = -66.5879 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 291025
  • 15094
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium dicopper trioxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)