material

MnO
ID:

mp-19006
DOI:

10.17188/1193794

Tags: 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
-2.004 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
1.955 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%)

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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 163.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 230.6
Al (mp-134) <1 0 0> <1 0 0> 0.000 81.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 259.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 35.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 35.3
C (mp-66) <1 0 0> <1 0 0> 0.005 101.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.006 40.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.006 57.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 81.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.009 305.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.015 86.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.018 105.9
InP (mp-20351) <1 1 1> <1 1 1> 0.018 247.2
Mg (mp-153) <0 0 1> <1 1 1> 0.019 35.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.026 163.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.033 265.0
C (mp-48) <0 0 1> <1 1 1> 0.037 141.2
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.037 244.6
Te2W (mp-22693) <1 0 1> <1 1 0> 0.039 201.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.040 305.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.041 183.5
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.042 230.6
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.042 230.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.043 86.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.043 305.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.049 141.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.055 141.2
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.058 141.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.059 86.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.060 105.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.063 247.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.069 163.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.073 317.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.078 105.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.080 201.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.084 244.6
Ni (mp-23) <1 1 0> <1 1 0> 0.088 317.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.089 346.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.095 366.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.097 163.1
CdS (mp-672) <0 0 1> <1 1 1> 0.097 105.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.108 163.1
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.112 282.5
WS2 (mp-224) <1 1 0> <1 1 1> 0.115 317.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.116 86.5
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.120 115.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.125 115.3
Mg (mp-153) <1 0 1> <1 0 0> 0.131 224.2
GaN (mp-804) <0 0 1> <1 1 1> 0.134 35.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
209 110 110 0 0 0
110 209 110 0 0 0
110 110 209 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)
7.5 -2.6 -2.6 0 0 0
-2.6 7.5 -2.6 0 0 0
-2.6 -2.6 7.5 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)
4.91 0.00 0.00
0.00 4.91 -0.00
0.00 -0.00 4.85
Dielectric Tensor εij (total)
18.27 0.00 0.00
0.00 18.27 -0.00
0.00 -0.00 18.14
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.89
Polycrystalline dielectric constant εpoly
(total)
18.23
Refractive Index n
2.21
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
U2PS (mp-37297) 0.0004 0.000 3
LiSmSe2 (mp-35388) 0.0163 0.000 3
LiNdS2 (mp-36791) 0.0171 0.020 3
LiNdSe2 (mp-37605) 0.0098 0.008 3
GaCuSe2 (mp-38505) 0.0150 0.236 3
Mg30NiCO32 (mp-1098942) 0.1263 0.134 4
LiNi5O5F (mp-765891) 0.1002 0.062 4
LiNi3O3F (mp-765309) 0.1042 0.073 4
Mg30NiCO32 (mp-1098940) 0.1258 0.134 4
Mg30FeBO32 (mp-1037420) 0.1270 0.118 4
FeO (mp-18905) 0.0000 0.423 2
NdO (mp-754545) 0.0000 0.080 2
CrO (mp-19091) 0.0000 0.331 2
VO (mp-19184) 0.0000 0.153 2
NiO (mp-19009) 0.0000 0.000 2
K (mp-998881) 0.1681 0.120 1
Bi (mp-567597) 0.1721 0.061 1
Te (mp-10654) 0.0736 0.044 1
U (mp-1056699) 0.1707 0.157 1
S (mp-10869) 0.1696 0.622 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

10.1002/adem.201400077
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 [...]
10.1002/chem.201203553
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

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 29327
  • 61319
  • 53928
  • 643192
  • 29326
  • 60691
  • 28898
  • 657304
  • 18006
  • 643195
  • 76086
  • 162039
  • 9864
  • 43459
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User remarks:
  • 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)