material

CuPO4

ID:

mp-540284

DOI:

10.17188/1263809


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
Unknown
Formation Energy / Atom
-1.857 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
3.38 g/cm3

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

Decomposes To
CuPO4
Band Gap
0.144 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 150.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.001 85.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.003 198.9
Si (mp-149) <1 0 0> <0 0 1> 0.003 30.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.004 90.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.004 30.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.006 142.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.007 85.2
Ge (mp-32) <1 0 0> <1 1 0> 0.008 200.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.008 160.7
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.010 330.7
InAs (mp-20305) <1 1 1> <1 0 1> 0.010 330.7
Mg (mp-153) <1 1 1> <1 0 1> 0.010 330.7
Te2W (mp-22693) <0 1 0> <1 1 0> 0.011 160.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.012 240.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.015 85.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.018 82.7
BN (mp-984) <1 1 0> <1 1 1> 0.021 100.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.021 30.0
GaAs (mp-2534) <1 0 0> <1 1 0> 0.022 200.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.025 142.1
AlN (mp-661) <1 0 0> <1 0 0> 0.026 170.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.027 142.1
C (mp-48) <1 1 0> <1 1 1> 0.029 100.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.030 85.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.030 270.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.031 85.2
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.033 200.9
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.038 200.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.039 30.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.040 150.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.041 142.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.043 120.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.043 28.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.047 142.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.047 312.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.048 142.1
C (mp-48) <0 0 1> <1 1 0> 0.050 200.9
Mg (mp-153) <1 1 0> <1 0 0> 0.057 28.4
AlN (mp-661) <0 0 1> <1 0 0> 0.059 85.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.059 28.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.061 227.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.061 85.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.064 85.2
C (mp-66) <1 1 1> <1 0 1> 0.065 289.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.065 160.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.067 160.7
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.069 289.3
AlN (mp-661) <1 1 0> <1 0 1> 0.070 82.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.071 200.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 26 26 0 0 0
26 140 -32 -2 0 0
26 -32 140 2 0 0
0 -2 2 38 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
75.7 -18.2 -18.2 0 0 0
-18.2 11.9 6.1 0.3 0 0
-18.2 6.1 11.9 -0.3 0 0
0 0.3 -0.3 26.6 0 0
0 0 0 0 31.8 0
0 0 0 0 0 31.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
5.82
Poisson's Ratio
0.15

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.06025 0.55727 0.00000
0.00000 0.00000 0.00000 -0.55727 -0.06025 0.00000
-0.03877 0.03877 0.00000 0.00000 0.00000 0.05278
Piezoelectric Modulus ‖eijmax
0.19956 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.71429

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Cu_pv O P
Final Energy/Atom
-6.2630 eV
Corrected Energy
-40.3872 eV
-40.3872 eV = -37.5780 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Li ion battery electrode

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)