material

CuSeO3

ID:

mp-22414

DOI:

10.17188/1197629


Tags: Copper selenate(IV)

Material Details

Final Magnetic Moment
4.017 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.073 eV

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

Energy Above Hull / Atom
0.032 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
5.14 g/cm3

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

Decomposes To
CuSe2O5 + CuO
Band Gap
0.063 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.002 300.9
Si (mp-149) <1 0 0> <0 1 0> 0.003 120.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.003 137.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.003 134.8
CdS (mp-672) <1 1 0> <0 1 0> 0.004 200.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.004 120.1
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.006 156.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.009 269.5
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.010 269.5
Mg (mp-153) <0 0 1> <0 1 1> 0.010 52.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.010 168.5
Si (mp-149) <1 1 0> <0 0 1> 0.010 168.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.011 168.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.011 269.5
SiC (mp-7631) <1 0 0> <1 0 1> 0.011 280.9
Mg (mp-153) <1 1 1> <0 1 0> 0.012 120.1
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.013 156.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.013 134.8
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.016 52.3
WS2 (mp-224) <1 1 1> <0 1 1> 0.017 156.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.019 224.7
BN (mp-984) <0 0 1> <0 1 1> 0.020 104.6
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.021 52.3
WS2 (mp-224) <0 0 1> <0 1 1> 0.021 52.3
GaN (mp-804) <1 0 1> <0 0 1> 0.022 134.8
GaP (mp-2490) <1 0 0> <0 1 0> 0.022 120.1
InSb (mp-20012) <1 1 0> <0 1 1> 0.024 313.9
CdTe (mp-406) <1 1 0> <0 1 1> 0.026 313.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.027 269.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.028 235.8
LiF (mp-1138) <1 0 0> <1 0 1> 0.030 168.5
LaF3 (mp-905) <1 0 1> <0 1 0> 0.030 280.1
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.031 280.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.031 300.9
LaF3 (mp-905) <1 0 0> <0 1 0> 0.031 160.1
Te2W (mp-22693) <1 1 0> <1 0 0> 0.031 224.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.031 134.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.033 269.5
BN (mp-984) <1 1 1> <1 1 0> 0.035 240.7
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.035 160.1
Mg (mp-153) <1 0 1> <0 0 1> 0.035 303.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.035 168.5
MoS2 (mp-1434) <1 1 1> <0 0 1> 0.036 235.8
GaTe (mp-542812) <0 0 1> <1 0 1> 0.039 224.7
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.040 209.2
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.041 120.1
LaF3 (mp-905) <0 0 1> <1 1 0> 0.041 180.5
PbSe (mp-2201) <1 1 0> <0 0 1> 0.042 269.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.045 60.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.045 168.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 25 -11 0 0 0
25 106 34 0 0 0
-11 34 53 0 0 0
0 0 0 39 0 0
0 0 0 0 17 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
17.5 -6.7 7.8 0 0 0
-6.7 14.5 -10.8 0 0 0
7.8 -10.8 27.3 0 0 0
0 0 0 25.4 0 0
0 0 0 0 60.1 0
0 0 0 0 0 22.6
Shear Modulus GV
32 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
1.90
Poisson's Ratio
0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv Se
Final Energy/Atom
-5.1305 eV
Corrected Energy
-111.0365 eV
-111.0365 eV = -102.6091 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 498
  • 97747
  • 51847

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)