material

BaCuO2

ID:

mp-755472

DOI:

10.17188/1290025


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
Ferri
Formation Energy / Atom
-1.887 eV

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

Energy Above Hull / Atom
0.114 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
6.07 g/cm3

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

Decomposes To
BaCuO2
Band Gap
0.326 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
P21212 [18]
Hall
P 2 2ab
Point Group
222
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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]
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.002 86.8
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.002 197.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 1 1> 0.003 197.3
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.004 197.3
Al (mp-134) <1 1 1> <0 1 1> 0.004 197.3
C (mp-48) <0 0 1> <0 1 1> 0.004 148.0
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.012 197.3
TePb (mp-19717) <1 0 0> <0 1 1> 0.019 345.2
SiC (mp-8062) <1 0 0> <0 1 1> 0.020 345.2
InAs (mp-20305) <1 1 1> <0 1 1> 0.020 197.3
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.023 71.0
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.027 345.2
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.028 197.3
C (mp-48) <1 0 1> <0 0 1> 0.028 260.3
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.035 197.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.036 282.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.043 284.0
C (mp-66) <1 1 1> <0 1 1> 0.045 197.3
CdS (mp-672) <0 0 1> <0 1 1> 0.047 197.3
LiF (mp-1138) <1 1 0> <1 0 1> 0.047 71.0
CdS (mp-672) <1 1 1> <0 1 0> 0.051 310.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.057 151.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.058 151.8
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.059 246.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.066 202.9
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.069 310.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.069 195.2
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.076 345.2
Ge (mp-32) <1 1 0> <1 0 1> 0.077 142.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.084 151.8
ZnO (mp-2133) <0 0 1> <0 1 1> 0.084 148.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.084 43.4
Al (mp-134) <1 0 0> <0 0 1> 0.084 65.1
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.087 345.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.088 65.1
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.093 197.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.097 216.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.099 216.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.100 282.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.101 65.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.104 216.9
Mg (mp-153) <1 0 0> <0 0 1> 0.106 282.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.122 238.6
Au (mp-81) <1 1 0> <0 0 1> 0.125 173.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.126 238.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.126 238.6
AlN (mp-661) <0 0 1> <0 0 1> 0.127 260.3
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.128 310.0
GaAs (mp-2534) <1 1 0> <1 0 1> 0.129 142.0
TePb (mp-19717) <1 1 0> <0 1 1> 0.130 246.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 53 44 0 0 0
53 223 41 0 0 0
44 41 134 0 0 0
0 0 0 -2 0 0
0 0 0 0 41 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.2 -1.8 0 0 0
-1.2 5 -1.1 0 0 0
-1.8 -1.1 8.4 0 0 0
0 0 0 -590.9 0 0
0 0 0 0 24.2 0
0 0 0 0 0 48.1
Shear Modulus GV
38 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
-10 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
-23.59
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaCuO2 (mvc-16417) 0.5847 0.059 3
CaCuO2 (mp-554775) 0.5704 0.059 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: Ba_sv Cu_pv O
Final Energy/Atom
-5.5095 eV
Corrected Energy
-93.7708 eV
-93.7708 eV = -88.1525 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)