material

CrPbO4

ID:

mp-19146

DOI:

10.17188/1193970


Tags: Lead chromate Crocoite High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-1.746 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
5.73 g/cm3

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

Decomposes To
Stable
Band Gap
2.049 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 202.6
Ag (mp-124) <1 1 1> <1 0 0> 0.004 270.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.005 202.6
Au (mp-81) <1 1 1> <1 0 0> 0.007 270.1
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.008 270.1
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.009 344.3
C (mp-66) <1 0 0> <1 0 0> 0.009 270.1
ZnTe (mp-2176) <1 1 1> <1 0 -1> 0.009 333.2
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.010 333.2
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.011 333.2
InAs (mp-20305) <1 1 1> <1 0 -1> 0.012 333.2
YVO4 (mp-19133) <1 0 0> <1 0 -1> 0.013 277.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.014 158.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.014 245.9
Mg (mp-153) <0 0 1> <1 0 0> 0.014 270.1
Au (mp-81) <1 1 0> <1 0 -1> 0.016 222.2
GaSe (mp-1943) <1 0 1> <1 0 -1> 0.017 277.7
C (mp-66) <1 1 0> <1 0 0> 0.017 270.1
CdS (mp-672) <0 0 1> <0 1 0> 0.020 245.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.024 270.1
Ag (mp-124) <1 1 0> <1 0 -1> 0.025 222.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.026 316.5
BN (mp-984) <1 0 1> <1 1 -1> 0.028 222.6
BN (mp-984) <1 0 0> <1 0 0> 0.028 135.0
YVO4 (mp-19133) <1 0 1> <1 0 -1> 0.029 277.7
SiC (mp-7631) <1 0 0> <1 0 -1> 0.031 333.2
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.032 211.0
Te2W (mp-22693) <1 1 0> <1 0 -1> 0.033 111.1
GaTe (mp-542812) <1 0 0> <1 1 -1> 0.038 222.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.039 158.3
Te2W (mp-22693) <0 1 1> <0 1 0> 0.041 295.1
GaN (mp-804) <1 0 1> <0 1 1> 0.041 288.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.044 245.9
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.045 277.7
LaF3 (mp-905) <1 1 0> <1 0 -1> 0.047 277.7
C (mp-48) <1 0 1> <1 1 -1> 0.048 296.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.048 270.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.051 67.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.055 270.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.055 270.1
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.055 215.4
CeO2 (mp-20194) <1 1 0> <1 0 -1> 0.057 166.6
BaTiO3 (mp-5986) <1 0 0> <1 1 -1> 0.057 222.6
LaF3 (mp-905) <0 0 1> <1 0 -1> 0.058 277.7
Si (mp-149) <1 1 0> <1 0 -1> 0.059 166.6
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.063 236.8
LiGaO2 (mp-5854) <0 0 1> <1 1 -1> 0.064 222.6
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.065 222.2
BaTiO3 (mp-5986) <1 0 1> <1 0 -1> 0.065 277.7
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.068 196.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 25 22 0 3 0
25 53 10 0 5 0
22 10 89 0 -1 0
0 0 0 15 0 6
3 5 -1 0 13 0
0 0 0 6 0 22
Compliance Tensor Sij (10-12Pa-1)
27.7 -12.1 -5.4 0 -1.5 0
-12.1 25.6 -0.1 0 -7.7 0
-5.4 -0.1 12.6 0 2.1 0
0 0 0 71.9 0 -18.5
-1.5 -7.7 2.1 0 78.3 0
0 0 0 -18.5 0 49.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KPr(SO4)2 (mp-554057) 0.4940 0.000 4
CaU(PO4)2 (mp-9360) 0.5329 0.000 4
KNd(SO4)2 (mp-558777) 0.5406 0.003 4
K2Th(MoO4)3 (mp-566934) 0.5228 0.011 4
Sr6B(PO4)5 (mp-6044) 0.5517 0.000 4
GaBr2 (mp-28384) 0.7022 0.000 2
GaBr2 (mp-650841) 0.5572 0.010 2
SiI2 (mp-541053) 0.6578 0.026 2
SiI2 (mp-567711) 0.7042 0.026 2
SiBr2 (mp-504902) 0.6476 0.039 2
Dy2(SeO4)3 (mp-769213) 0.3908 0.080 3
PbSeO4 (mp-22342) 0.3940 0.000 3
EuSeO4 (mp-769334) 0.4500 0.000 3
Ho2(SeO4)3 (mp-772610) 0.3983 0.087 3
Y2(SeO4)3 (mp-769207) 0.3826 0.079 3
K2BiPWO8 (mp-566769) 0.5141 0.001 5
K2BiMoPO8 (mp-566924) 0.5154 0.000 5
YbK2MoPO8 (mp-565817) 0.5749 0.000 5
YbNa2MoPO8 (mp-579927) 0.5742 0.012 5
GaH12C4NCl3 (mp-600257) 0.4910 0.080 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Cr_pv Pb_d O
Final Energy/Atom
-6.4580 eV
Corrected Energy
-174.2806 eV
-174.2806 eV = -154.9920 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28386
  • 24607
  • 40920
  • 23809
Submitted by
User remarks:
  • Lead chromate
  • Crocoite
  • High pressure experimental phase

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)