material

MnO

ID:

mp-714882

DOI:

10.17188/1286640


Tags: Manganese oxide

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
AFM
Formation Energy / Atom
-2.000 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
5.19 g/cm3

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

Decomposes To
Stable
Band Gap
1.682 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
3m
Crystal System
cubic

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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.000 140.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 85.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.001 303.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 161.6
Ni (mp-23) <1 1 0> <1 1 0> 0.006 314.3
Mg (mp-153) <0 0 1> <1 1 1> 0.008 35.0
InP (mp-20351) <1 1 1> <1 1 1> 0.008 244.9
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.010 228.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.010 85.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.016 80.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.019 303.0
Te2W (mp-22693) <1 0 1> <1 1 0> 0.020 200.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.026 85.7
WS2 (mp-224) <1 1 0> <1 1 1> 0.034 314.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.037 35.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.037 181.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.038 35.0
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.043 140.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.045 181.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.045 80.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.046 161.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.046 257.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.048 228.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.049 303.0
Al (mp-134) <1 0 0> <1 0 0> 0.050 80.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.052 105.0
Mg (mp-153) <1 1 0> <1 1 1> 0.058 174.9
Mg (mp-153) <1 0 0> <1 0 0> 0.060 101.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.062 257.1
BN (mp-984) <0 0 1> <1 1 1> 0.066 105.0
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.069 244.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.069 314.3
GaP (mp-2490) <1 0 0> <1 1 1> 0.080 244.9
C (mp-66) <1 0 0> <1 0 0> 0.082 101.0
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.084 114.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.086 40.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.089 57.1
Al (mp-134) <1 1 0> <1 1 0> 0.100 257.1
Si (mp-149) <1 1 0> <1 1 0> 0.100 85.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.104 262.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.107 85.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.111 242.4
LaF3 (mp-905) <1 1 0> <1 1 1> 0.111 279.9
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.112 174.9
Cu (mp-30) <1 1 1> <1 1 0> 0.118 114.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.123 181.8
GaN (mp-804) <1 1 0> <1 1 1> 0.126 174.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.127 105.0
GaN (mp-804) <0 0 1> <1 0 0> 0.136 141.4
Mg (mp-153) <1 1 1> <1 1 1> 0.141 244.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 109 109 -0 -0 -0
109 209 109 -0 -0 -0
109 109 209 -0 -0 -0
-0 -0 -0 77 0 0
-0 -0 -0 0 77 0
-0 -0 -0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.6 -2.6 0 0 0
-2.6 7.4 -2.6 0 0 0
-2.6 -2.6 7.4 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Shear Modulus GV
66 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.90 -0.01 0.02
-0.01 4.91 0.02
0.02 0.02 4.87
Dielectric Tensor εij (total)
18.26 -0.00 0.02
-0.00 18.25 0.06
0.02 0.06 18.17
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.89
Polycrystalline dielectric constant εpoly
(total)
18.23
Refractive Index n
2.21
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
112
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv O
Final Energy/Atom
-7.8563 eV
Corrected Energy
-36.1914 eV
-36.1914 eV = -31.4251 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28898
Submitted by

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)