material

YCuO3

ID:

mvc-13900

DOI:

10.17188/1318994


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
-2.431 eV

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

Energy Above Hull / Atom
0.020 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
5.96 g/cm3

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

Decomposes To
Y6Cu11O24 + Y2O3 + O2
Band Gap
0.091 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
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]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.001 119.3
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.010 231.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.014 149.1
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.023 315.5
BN (mp-984) <1 0 0> <1 1 0> 0.024 58.0
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.032 148.3
C (mp-48) <1 1 0> <1 1 0> 0.036 231.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.041 127.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.042 119.3
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.043 197.2
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.044 195.5
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.046 207.6
Ni (mp-23) <1 1 0> <0 1 0> 0.048 157.7
MgO (mp-1265) <1 1 1> <0 1 0> 0.051 157.7
WS2 (mp-224) <1 0 1> <1 1 1> 0.054 325.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.070 298.2
AlN (mp-661) <1 1 1> <0 1 1> 0.070 197.8
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.077 157.7
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.079 98.9
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.084 39.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.084 29.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.089 127.4
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.090 157.7
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.096 231.8
Ni (mp-23) <1 0 0> <1 1 1> 0.098 195.5
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.098 259.4
C (mp-48) <1 0 0> <1 1 0> 0.108 58.0
Te2W (mp-22693) <0 0 1> <0 1 1> 0.110 197.8
GaSe (mp-1943) <1 0 1> <1 0 1> 0.117 207.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.119 254.8
CsI (mp-614603) <1 0 0> <1 0 1> 0.127 311.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.129 89.5
KCl (mp-23193) <1 0 0> <1 1 1> 0.129 325.9
AlN (mp-661) <1 0 0> <1 1 0> 0.129 231.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.134 173.9
TePb (mp-19717) <1 0 0> <1 0 1> 0.134 259.4
Au (mp-81) <1 0 0> <1 0 0> 0.136 212.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.139 254.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.140 173.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.140 130.3
BN (mp-984) <0 0 1> <0 1 0> 0.146 197.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.150 254.8
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.153 259.4
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.154 311.3
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.157 259.4
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.159 197.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.160 212.3
Ge (mp-32) <1 1 0> <0 0 1> 0.171 328.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.173 89.5
GaN (mp-804) <1 1 0> <0 0 1> 0.174 29.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 126 63 0 0 -0
126 281 94 0 0 -0
63 94 198 0 0 -0
0 0 0 72 -0 0
0 0 0 -0 49 0
-0 -0 -0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
13.2 -5.3 -1.7 0 0 0
-5.3 6.4 -1.3 0 0 0
-1.7 -1.3 6.2 0 0 0
0 0 0 13.9 0 0
0 0 0 0 20.3 0
0 0 0 0 0 15.9
Shear Modulus GV
59 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaHo(NiO3)2 (mvc-10338) 0.2264 0.024 4
CaHoMn2O6 (mvc-11972) 0.2501 0.013 4
CaHo(CoO3)2 (mvc-10306) 0.2118 0.063 4
CaHoCr2O6 (mvc-10297) 0.2447 0.032 4
CaHoMn2O6 (mp-39739) 0.2120 0.015 4
Pb3O4 (mp-636813) 0.6253 0.037 2
Cd3N2 (mp-569957) 0.6871 0.402 2
Mn5O8 (mp-18922) 0.7023 0.029 2
Cr2Te3 (mp-2750) 0.6957 0.000 2
Pb2O3 (mp-20078) 0.6981 0.010 2
YNiO3 (mvc-14985) 0.1301 0.000 3
DyNiO3 (mp-19265) 0.0625 0.000 3
TmNiO3 (mp-19002) 0.1564 0.001 3
HoNiO3 (mp-18974) 0.1433 0.000 3
SmCoO3 (mp-24877) 0.1296 0.000 3
CaLaFeAgO6 (mvc-8977) 0.2482 0.056 5
CaLaMnSnO6 (mp-694915) 0.2749 0.052 5
CaLaMnMoO6 (mp-705412) 0.2929 0.000 5
CaNdTiMnO6 (mp-41742) 0.2966 0.024 5
CaLaMnRuO6 (mp-690556) 0.3113 0.000 5
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: Y_sv Cu_pv O
Final Energy/Atom
-7.0832 eV
Corrected Energy
-150.0913 eV
-150.0913 eV = -141.6638 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)