material

MnO

ID:

mp-714882

DOI:

10.17188/1286640


Tags: High pressure experimental phase Manganosite 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
We have not yet calculated a detailed bandstructure for this material

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiErS2 (mp-15791) 0.0218 0.000 3
LiHoS2 (mp-15790) 0.0266 0.000 3
LiDySe2 (mp-15795) 0.0370 0.000 3
LiHoSe2 (mp-15796) 0.0226 0.000 3
LiErSe2 (mp-15797) 0.0208 0.000 3
Mg30NiCO32 (mp-1098942) 0.0475 0.134 4
Mg30NiCO32 (mp-1098940) 0.0481 0.134 4
Mg30BCO32 (mp-1038423) 0.0528 0.236 4
Mg30NiCO32 (mp-1036764) 0.0527 0.134 4
Mg30FeBO32 (mp-1037420) 0.0495 0.118 4
NiO (mp-715434) 0.0488 0.000 2
MnS (mp-850034) 0.0296 0.060 2
CuO (mp-14549) 0.0535 0.182 2
CoO (mp-715442) 0.0488 0.020 2
KC (mp-1064300) 0.0488 2.331 2
Se (mp-7755) 0.1187 0.180 1
K (mp-998881) 0.1318 0.116 1
Te (mp-10654) 0.1253 0.044 1
S (mp-10869) 0.1313 0.622 1
P (mp-53) 0.1283 0.141 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

KMnO4 and Na2SO4 (Aldrich) were used as starting materials for the electrosynthesis of MnO2. Commercial Ni plaques with 80% volume porosity and thickness of 1.8mm (Vale Company) were used as substrat [...]
Synthesis and morphological control: According to the synthetic process outlined in Figure1, as previously devised by our group, MnOOH nanowires were first prepared as the starting precursor for our [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MnO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
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
  • 29327
  • 61319
  • 53928
  • 643192
  • 29326
  • 60691
  • 28898
  • 657304
  • 18006
  • 643195
  • 76086
  • 162039
  • 9864
  • 43459
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User remarks:
  • High pressure experimental phase
  • Manganosite
  • Manganese oxide

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)