material

MoPbO4

ID:

mp-25054

DOI:

10.17188/1200452


Tags: Wulfenite Lead molybdate

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
-2.003 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
6.48 g/cm3

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

Decomposes To
Stable
Band Gap
2.918 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 152.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 152.8
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.001 223.8
C (mp-48) <1 0 0> <1 1 0> 0.002 96.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.003 204.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.004 61.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.006 152.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.009 30.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.012 214.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.016 152.8
Ni (mp-23) <1 0 0> <0 0 1> 0.016 61.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.017 136.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.017 336.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.017 244.6
GaN (mp-804) <0 0 1> <0 0 1> 0.020 214.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.022 214.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.022 214.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.026 30.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.037 214.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.037 152.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.040 152.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.041 61.1
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.044 223.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.057 152.8
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.058 223.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.058 214.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.059 214.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.060 272.2
Si (mp-149) <1 1 0> <0 0 1> 0.063 214.0
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.068 214.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.070 68.1
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.071 223.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.072 272.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.072 272.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.077 30.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.082 30.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.084 152.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.087 305.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.089 305.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.092 244.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.094 336.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.094 275.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.098 214.0
GaN (mp-804) <1 1 1> <1 0 0> 0.101 272.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.102 214.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.102 275.1
Mg (mp-153) <0 0 1> <0 0 1> 0.103 214.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.112 214.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.113 275.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.114 275.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
100 59 48 0 0 10
59 100 48 0 0 -10
48 48 83 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
10 -10 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
18.9 -9.3 -5.5 0 0 -8.7
-9.3 18.9 -5.5 0 0 8.7
-5.5 -5.5 18.3 0 0 0
0 0 0 45.1 0 0
0 0 0 0 45.1 0
-8.7 8.7 0 0 0 35.5
Shear Modulus GV
24 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: O Mo_pv Pb_d
Final Energy/Atom
-6.6641 eV
Corrected Energy
-92.6494 eV
-92.6494 eV = -79.9691 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
3.08 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
3.18 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
3.87 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.97 eV
derivative discontinuity
functional
GLLB-SC
0.79 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26784
  • 39137
  • 89034
  • 56111
  • 164725
  • 77336

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)