material

MnO
ID:

mp-19006
DOI:

10.17188/1193794

Tags: Manganosite Manganese oxide - in contact with iron Manganese oxide

Material Details

Final Magnetic Moment
5.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.967 eV

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

Energy Above Hull / Atom
0.033 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
5.12 g/cm3

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

Decomposes To
MnO
Band Gap
0.550 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
m3m
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]
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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2658 0.060 4
Li2TiCrO4 (mp-773295) 0.2736 0.085 4
LiNiOF (mp-765787) 0.2509 0.041 4
LiNi4O4F (mp-765814) 0.2638 0.066 4
Li2FeCuO4 (mp-773460) 0.2552 0.045 4
GdTe (mp-574283) 0.0000 0.000 2
LuBi (mp-568059) 0.0000 0.000 2
BiTe (mp-567362) 0.0000 0.131 2
CsBr (mp-571222) 0.0000 0.000 2
GdP (mp-510401) 0.0000 0.000 2
KNaH2 (mp-1007637) 0.0000 0.055 3
MnCdO2 (mp-763469) 0.0000 0.053 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
CaCdO2 (mp-753287) 0.0000 0.000 3
RbNaH2 (mp-999274) 0.0000 0.105 3
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.716 1
C (mp-998866) 0.0000 2.757 1
Ca (mp-10683) 0.0000 0.396 1
Se (mp-7755) 0.0000 0.181 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv O
Final Energy/Atom
-7.8231 eV
Corrected Energy
-18.0294 eV
-18.0294 eV = -15.6462 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 28898
  • 43459
  • 18006
  • 61319
  • 9864
  • 29326
  • 29327
  • 53928
  • 657304
  • 60691
  • 76086
  • 162039
  • 643192
  • 643195
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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)