material

CaCuO2

ID:

mp-4826

DOI:

10.17188/1208429


Tags: Calcium copper oxide Calcium copper dioxide High pressure experimental phase Calcium cuprate

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
-2.138 eV

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

Energy Above Hull / Atom
0.001 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
4.68 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.001 186.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.002 52.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.003 87.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.004 173.8
CdS (mp-672) <1 0 0> <1 1 1> 0.004 115.5
Si (mp-149) <1 1 1> <1 0 1> 0.004 155.8
AlN (mp-661) <1 1 0> <1 0 1> 0.005 136.3
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.006 155.8
Si (mp-149) <1 0 0> <0 0 1> 0.009 30.0
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.010 175.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.011 30.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.014 136.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.019 186.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.026 211.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.027 285.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.028 120.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.033 87.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.034 186.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.036 140.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.037 35.1
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.044 285.0
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.048 228.3
GaN (mp-804) <1 1 1> <1 1 1> 0.048 92.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.050 175.3
WS2 (mp-224) <1 1 1> <1 1 0> 0.054 158.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.055 211.1
C (mp-48) <1 1 0> <1 0 0> 0.058 99.3
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.059 155.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.063 136.6
C (mp-66) <1 1 1> <1 0 1> 0.064 175.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.074 186.2
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.075 87.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.075 186.2
Te2W (mp-22693) <0 1 1> <1 0 0> 0.075 173.8
Mg (mp-153) <0 0 1> <1 1 0> 0.077 17.6
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.077 175.3
InP (mp-20351) <1 1 1> <1 1 0> 0.078 122.9
GaP (mp-2490) <1 1 1> <1 0 1> 0.078 155.8
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.082 285.0
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.084 175.3
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.085 161.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.090 30.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.091 111.7
Bi2Se3 (mp-541837) <1 0 0> <1 1 1> 0.092 254.0
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.095 136.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.098 111.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.101 135.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.102 124.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.104 17.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.105 17.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 28 28 0 0 0
28 288 150 0 0 0
28 150 288 0 0 0
0 0 0 111 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
5.8 -0.4 -0.4 0 0 0
-0.4 4.8 -2.4 0 0 0
-0.4 -2.4 4.8 0 0 0
0 0 0 9 0 0
0 0 0 0 29.7 0
0 0 0 0 0 29.7
Shear Modulus GV
72 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
1.88
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3Cu2(BrO2)2 (mp-545706) 0.5982 0.000 4
CO3 (mp-995196) 0.3575 3.072 2
CaFeO2 (mvc-16214) 0.1835 0.075 3
BaAgO2 (mp-996990) 0.1144 0.000 3
SrFeO2 (mp-24964) 0.0981 0.011 3
LaNiO2 (mp-25097) 0.0232 0.395 3
NdNiO2 (mp-542468) 0.0095 0.415 3
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
-5.7853 eV
Corrected Energy
-24.5457 eV
-24.5457 eV = -23.1412 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75868
  • 86544
  • 93652
Submitted by
User remarks:
  • Calcium copper dioxide
  • High pressure experimental phase

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)