material

YCuO2

ID:

mp-2918

DOI:

10.17188/1203469


Tags: Copper(I) yttrium oxide

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
NM
Formation Energy / Atom
-2.731 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
4.87 g/cm3

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

Decomposes To
Cu2O + Y2O3
Band Gap
2.649 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 35580 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.004 11.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.005 77.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.011 204.0
Ag (mp-124) <1 1 1> <0 0 1> 0.012 208.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.016 33.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.017 208.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.018 186.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.019 186.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 33.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.028 33.0
Mg (mp-153) <1 0 1> <0 0 1> 0.031 208.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.032 163.2
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.033 282.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.038 230.9
Si (mp-149) <1 1 1> <0 0 1> 0.039 208.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.044 208.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.046 208.9
Au (mp-81) <1 1 1> <0 0 1> 0.054 208.9
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.056 211.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.057 77.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.070 197.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.072 77.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.078 77.0
C (mp-48) <0 0 1> <0 0 1> 0.084 99.0
CdS (mp-672) <1 0 0> <1 0 0> 0.097 285.6
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.099 274.9
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.099 211.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.100 122.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.101 282.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.102 169.0
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.105 211.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.114 186.9
Ag (mp-124) <1 1 0> <0 0 1> 0.119 219.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.127 296.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.133 208.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.135 263.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.135 208.9
AlN (mp-661) <1 0 1> <1 1 0> 0.140 70.7
Au (mp-81) <1 1 0> <0 0 1> 0.147 219.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.150 126.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.153 263.9
C (mp-48) <1 1 1> <0 0 1> 0.153 340.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.154 230.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.160 186.9
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.161 285.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.165 121.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.168 307.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.168 307.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.169 208.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.171 55.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 60 83 0 0 0
60 173 83 0 0 0
83 83 260 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.6 -1.8 0 0 0
-1.6 7.2 -1.8 0 0 0
-1.8 -1.8 5 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 17.6
Shear Modulus GV
43 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
3.01
Poisson's Ratio
0.36

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.05 0.00 0.00
0.00 5.05 0.00
0.00 0.00 4.54
Dielectric Tensor εij (total)
13.40 0.00 0.00
0.00 13.40 0.00
0.00 0.00 8.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.88
Polycrystalline dielectric constant εpoly
(total)
11.73
Refractive Index n
2.21
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YCuO2 (mp-6972) 0.0039 0.001 3
PbAuO2 (mp-997025) 0.1146 0.025 3
PbAuO2 (mp-997015) 0.1227 0.025 3
HoCuO2 (mp-754472) 0.0289 0.004 3
SmCuO2 (mp-13695) 0.1173 0.013 3
CuI (mp-23306) 0.7438 0.256 2
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
-7.4951 eV
Corrected Energy
-62.7699 eV
-62.7699 eV = -59.9607 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95673
  • 35580
Submitted by
User remarks:
  • Copper(I) yttrium 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)