material

MnNbO4

ID:

mp-774148

DOI:

10.17188/1302387


Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.570 eV

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

Energy Above Hull / Atom
0.055 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
4.55 g/cm3

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

Decomposes To
Nb2O5 + Mn2O3
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
I4m2 [119]
Hall
I 4 2
Point Group
42m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 30.4
BN (mp-984) <1 1 1> <1 0 1> 0.001 169.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 167.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 167.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 137.0
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.004 158.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.004 197.9
GaN (mp-804) <1 1 0> <0 0 1> 0.011 350.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.013 30.4
Mg (mp-153) <0 0 1> <0 0 1> 0.013 167.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.015 76.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.022 319.6
GaP (mp-2490) <1 1 1> <1 0 0> 0.022 158.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.024 76.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.030 60.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.048 198.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.048 137.0
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.051 290.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.056 76.1
Ag (mp-124) <1 1 1> <1 0 0> 0.062 118.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.068 56.0
Al (mp-134) <1 1 0> <1 0 1> 0.075 254.7
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.077 232.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.080 277.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.086 158.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.091 224.1
Ni (mp-23) <1 0 0> <0 0 1> 0.097 60.9
Ag (mp-124) <1 0 0> <0 0 1> 0.101 137.0
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.103 152.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.106 56.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.108 167.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.112 167.4
C (mp-66) <1 1 0> <1 0 0> 0.112 237.7
TiO2 (mp-390) <1 1 0> <1 0 1> 0.113 212.2
GaN (mp-804) <1 0 0> <0 0 1> 0.116 167.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.119 158.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.120 168.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.121 254.7
Si (mp-149) <1 1 0> <1 1 0> 0.122 168.1
WS2 (mp-224) <1 1 0> <1 1 1> 0.122 232.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.128 212.2
MoS2 (mp-1434) <1 1 0> <1 1 1> 0.134 116.1
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.136 168.1
Au (mp-81) <1 1 1> <1 0 0> 0.150 118.9
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.163 127.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.170 232.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.173 232.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.174 228.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.176 76.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.179 60.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 105 108 0 0 0
105 313 108 0 0 0
108 108 167 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.6 -2.3 0 0 0
-0.6 4.2 -2.3 0 0 0
-2.3 -2.3 9 0 0 0
0 0 0 31.1 0 0
0 0 0 0 31.1 0
0 0 0 0 0 20.4
Shear Modulus GV
54 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
1.20
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Nb_pv O
Final Energy/Atom
-8.3244 eV
Corrected Energy
-54.4367 eV
-54.4367 eV = -49.9467 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6809 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)