material

MgNb2(PbO3)3

ID:

mp-673624

DOI:

10.17188/1282356


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
Non-magnetic
Formation Energy / Atom
-2.460 eV

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

Energy Above Hull / Atom
0.006 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
7.75 g/cm3

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

Decomposes To
Mg4Nb2O9 + PbO + Nb2PbO6
Band Gap
2.136 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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]
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.010 279.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.012 95.5
CsI (mp-614603) <1 1 0> <0 0 1> 0.018 262.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.020 167.1
BN (mp-984) <0 0 1> <0 0 1> 0.024 191.0
C (mp-48) <1 1 0> <0 1 0> 0.026 266.1
SiC (mp-7631) <1 0 1> <0 1 0> 0.028 190.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.029 151.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.029 151.9
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.032 76.0
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.033 214.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.033 167.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.034 303.9
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.034 262.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.039 95.5
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.041 190.1
BN (mp-984) <1 1 0> <0 1 0> 0.041 266.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.043 286.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.045 286.5
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.045 95.5
GaN (mp-804) <1 0 0> <1 1 1> 0.047 252.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.048 151.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.050 167.1
Ge (mp-32) <1 1 1> <0 0 1> 0.052 286.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.052 23.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.052 214.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.052 310.4
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.053 304.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.055 151.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.057 262.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.061 214.9
BN (mp-984) <1 0 0> <1 0 0> 0.065 253.2
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.068 190.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.073 95.5
C (mp-66) <1 1 0> <0 0 1> 0.081 71.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.081 151.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.086 71.6
GaTe (mp-542812) <0 0 1> <0 1 0> 0.087 76.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.089 214.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.089 202.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.091 190.1
Ge (mp-32) <1 1 0> <0 0 1> 0.091 47.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.093 151.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.095 95.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.096 262.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.098 214.9
CdWO4 (mp-19387) <1 1 0> <0 1 -1> 0.099 203.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.101 50.6
CdS (mp-672) <1 0 0> <0 1 0> 0.104 114.0
TeO2 (mp-2125) <0 1 0> <0 1 -1> 0.105 203.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 56 62 2 -2 10
56 185 62 2 1 -13
62 62 66 0 -0 0
2 2 0 56 1 1
-2 1 -0 1 58 2
10 -13 0 1 2 56
Compliance Tensor Sij (10-12Pa-1)
8.6 0 -8 -0.3 0.3 -1.5
0 8.1 -7.5 -0.2 -0.2 1.9
-8 -7.5 29.5 0.4 -0.1 -0.4
-0.3 -0.2 0.4 17.8 -0.2 -0.3
0.3 -0.2 -0.1 -0.2 17.3 -0.6
-1.5 1.9 -0.4 -0.3 -0.6 18.6
Shear Modulus GV
51 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
2.19
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Nb_pv Pb_d O
Final Energy/Atom
-7.1951 eV
Corrected Energy
-114.2470 eV
-114.2470 eV = -107.9264 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)