material

Ba2CuO3

ID:

mp-8790

DOI:

10.17188/1312715


Tags: Dibarium copper oxide

Material Details

Final Magnetic Moment
0.005 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.294 eV

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

Energy Above Hull / Atom
0.000 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
6.05 g/cm3

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

Decomposes To
Stable
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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 68217 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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%)

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]
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.000 213.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.005 74.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.007 220.1
BN (mp-984) <1 0 0> <0 0 1> 0.008 96.5
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.009 224.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.009 257.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.015 286.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.017 257.4
Si (mp-149) <1 1 1> <0 0 1> 0.019 257.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.024 193.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.025 289.5
BN (mp-984) <1 0 1> <1 0 0> 0.029 220.1
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.033 254.0
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.034 257.4
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.036 110.0
CdS (mp-672) <1 0 0> <1 0 1> 0.039 57.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.045 305.6
GaSe (mp-1943) <0 0 1> <0 1 0> 0.052 50.8
BN (mp-984) <0 0 1> <0 1 0> 0.053 152.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.053 149.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.054 305.6
NaCl (mp-22862) <1 0 0> <1 1 0> 0.059 224.7
BN (mp-984) <1 1 0> <0 1 0> 0.078 101.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.081 273.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.082 160.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.086 165.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.088 241.3
GaSe (mp-1943) <1 0 0> <0 1 0> 0.088 203.2
Al (mp-134) <1 1 0> <0 0 1> 0.096 209.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.098 128.7
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.098 224.7
C (mp-66) <1 1 0> <0 0 1> 0.099 144.8
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.100 110.0
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.101 304.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.102 80.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.102 128.7
GaTe (mp-542812) <0 0 1> <0 0 1> 0.109 225.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.117 112.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.121 101.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.127 128.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.130 209.1
AlN (mp-661) <1 0 1> <0 0 1> 0.133 144.8
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.134 229.3
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.139 209.1
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.141 213.2
GaP (mp-2490) <1 0 0> <0 1 1> 0.155 213.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.157 144.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.163 241.3
Al (mp-134) <1 0 0> <1 1 0> 0.164 224.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.165 273.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 57 47 0 0 0
57 153 56 0 0 0
47 56 126 0 0 0
0 0 0 31 0 0
0 0 0 0 40 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
9.5 -2.7 -2.4 0 0 0
-2.7 8.6 -2.8 0 0 0
-2.4 -2.8 10.1 0 0 0
0 0 0 32.6 0 0
0 0 0 0 24.7 0
0 0 0 0 0 22.9
Shear Modulus GV
40 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2PdO3 (mp-29352) 0.2017 0.000 3
Th2MnN3 (mp-3923) 0.3942 0.001 3
Sr2CuO3 (mp-5456) 0.2396 0.000 3
Sr2FeO3 (mp-1071505) 0.4006 0.000 3
Sr2PdO3 (mp-4359) 0.3972 0.000 3
Ba4AgAuO6 (mp-556896) 0.5713 0.000 4
KNdPdO3 (mp-558831) 0.6795 0.016 4
KEuPdO3 (mp-555949) 0.6888 0.014 4
KLaPdO3 (mp-556475) 0.6516 0.009 4
KPrPdO3 (mp-560569) 0.6632 0.008 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: Ba_sv Cu_pv O
Final Energy/Atom
-5.7392 eV
Corrected Energy
-36.5424 eV
-36.5424 eV = -34.4355 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68217
Submitted by
User remarks:
  • Dibarium copper oxide

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)