material

CuSO4

ID:

mp-20525

DOI:

10.17188/1195658


Tags: Copper sulfate(VI) Copper sulfate Chalcocyanite

Material Details

Final Magnetic Moment
0.001 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
-1.629 eV

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

Energy Above Hull / Atom
0.000 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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

Electronic Structure

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

sign indicates spin ↑ ↓

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]
GaTe (mp-542812) <1 0 0> <0 1 1> 0.005 268.7
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.012 322.4
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.012 161.2
GaN (mp-804) <0 0 1> <0 1 0> 0.016 126.1
GdScO3 (mp-5690) <1 1 1> <0 1 1> 0.017 214.9
InP (mp-20351) <1 0 0> <1 1 0> 0.017 71.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.019 200.9
C (mp-48) <1 0 1> <0 1 1> 0.023 161.2
BN (mp-984) <0 0 1> <0 1 0> 0.023 294.2
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.024 284.2
C (mp-48) <0 0 1> <0 1 0> 0.024 42.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.024 284.2
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.024 265.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.026 234.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.026 167.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.027 167.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.027 167.4
Mg (mp-153) <0 0 1> <0 0 1> 0.030 167.4
PbS (mp-21276) <1 1 1> <0 1 0> 0.031 126.1
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.035 214.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.036 210.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.036 265.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.038 229.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.040 157.1
AlN (mp-661) <1 1 0> <0 1 1> 0.042 53.7
GaP (mp-2490) <1 1 1> <1 0 1> 0.043 265.4
SiC (mp-8062) <1 1 1> <0 1 1> 0.045 268.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.051 286.4
SiC (mp-7631) <0 0 1> <0 1 1> 0.053 268.7
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.054 331.7
CdS (mp-672) <1 0 0> <1 0 0> 0.055 57.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.056 286.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.056 142.1
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.057 284.2
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.057 142.1
SiC (mp-11714) <0 0 1> <0 1 1> 0.057 268.7
PbS (mp-21276) <1 0 0> <1 1 0> 0.057 71.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.059 286.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.061 229.1
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.063 142.1
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.063 214.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.063 265.4
Cu (mp-30) <1 0 0> <1 0 0> 0.064 286.4
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.065 265.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.065 301.3
Al (mp-134) <1 1 1> <0 0 1> 0.067 200.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.068 286.4
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.070 294.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.073 100.4
Mg (mp-153) <1 1 1> <0 1 0> 0.075 210.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 44 35 0 0 0
44 136 54 0 0 0
35 54 78 0 0 0
0 0 0 38 0 0
0 0 0 0 15 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
14.3 -2.9 -4.4 0 0 0
-2.9 10.7 -6.1 0 0 0
-4.4 -6.1 19 0 0 0
0 0 0 26.5 0 0
0 0 0 0 68.8 0
0 0 0 0 0 37.3
Shear Modulus GV
27 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnSO4 (mp-5126) 0.3703 0.000 3
LiClO4 (mp-30301) 0.3343 0.000 3
MnPO4 (mp-777460) 0.2964 0.000 3
CoSO4 (mp-554360) 0.4060 0.000 3
CuSeO4 (mp-554040) 0.3859 0.000 3
Li2Cu(PO3)3 (mp-780731) 0.5226 0.104 4
LiMn3(PO4)3 (mp-771361) 0.5362 0.011 4
Li2Sn3(P2O7)2 (mp-757884) 0.5205 0.074 4
MgTi2(PO4)2 (mvc-9555) 0.4935 0.340 4
Li2Cr3(P2O7)2 (mp-695782) 0.5362 0.023 4
Cr5O12 (mp-19575) 0.6181 0.025 2
LiCoHSO5 (mp-942704) 0.5464 0.002 5
Fe2CuAs2(HO5)2 (mp-764827) 0.5527 0.018 5
LiMnHSO5 (mp-943469) 0.5522 0.000 5
LiFeHSO5 (mp-943462) 0.5516 0.000 5
ZnFe2As2(HO5)2 (mp-767897) 0.5293 0.000 5
LiMnVP2(HO5)2 (mp-765066) 0.6946 0.017 6
LiMnVP2(HO5)2 (mp-765378) 0.7037 0.017 6
LiMnVP2(HO5)2 (mp-766999) 0.6964 0.019 6
LiMnVP2(HO5)2 (mp-765324) 0.6533 0.016 6
LiMnVP2(HO5)2 (mp-765103) 0.6973 0.017 6
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: O S Cu_pv
Final Energy/Atom
-5.7117 eV
Corrected Energy
-150.9708 eV
-150.9708 eV = -137.0803 eV (uncorrected energy) - 13.8905 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15399
  • 71017
  • 166100
  • 16747
Submitted by
User remarks:
  • Copper sulfate(VI)
  • Chalcocyanite

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)