material

MnNiO3

ID:

mp-19331

DOI:

10.17188/1194252


Tags: Nickel manganese(IV) oxide

Material Details

Final Magnetic Moment
10.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.498 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
5.38 g/cm3

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

Decomposes To
Stable
Band Gap
1.382 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 281.9
C (mp-48) <0 0 1> <0 0 1> 0.000 195.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 260.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 86.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 281.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.008 138.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.008 239.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.017 281.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.021 281.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.026 21.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.043 65.1
AlN (mp-661) <1 0 0> <0 0 1> 0.043 173.5
BN (mp-984) <0 0 1> <0 0 1> 0.045 21.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.054 195.2
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.058 119.6
AlN (mp-661) <0 0 1> <0 0 1> 0.063 260.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.063 195.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.073 260.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.076 86.7
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.076 151.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.085 195.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.087 347.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.094 260.2
BN (mp-984) <1 0 1> <0 0 1> 0.102 238.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.103 260.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.108 276.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.110 151.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.110 281.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.118 195.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.119 303.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.121 108.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.123 276.2
Al (mp-134) <1 1 0> <0 0 1> 0.123 347.0
Al (mp-134) <1 0 0> <1 0 0> 0.124 276.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.146 347.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.165 281.9
GaN (mp-804) <1 0 0> <1 0 1> 0.177 289.5
GaN (mp-804) <1 1 1> <0 0 1> 0.184 216.9
NaCl (mp-22862) <1 1 0> <1 0 0> 0.192 138.1
Ni (mp-23) <1 1 1> <0 0 1> 0.195 21.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.198 65.1
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.199 207.1
LaF3 (mp-905) <1 0 0> <1 0 1> 0.203 217.1
Ni (mp-23) <1 1 0> <1 0 0> 0.211 69.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.214 276.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.217 276.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.219 276.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.224 65.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.227 86.7
AlN (mp-661) <1 1 0> <1 0 0> 0.245 138.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 121 114 0 -0 0
121 306 114 -0 0 0
114 114 269 -0 -0 0
0 -0 -0 88 0 0
-0 0 -0 0 88 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.2 -1.3 0 0 0
-1.2 4.2 -1.3 0 0 0
-1.3 -1.3 4.8 0 0 0
0 0 0 11.4 0 0
0 0 0 0 11.4 -0.1
0 0 0 0 -0.1 10.8
Shear Modulus GV
89 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Ni: 6.2 eV
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv Ni_pv
Final Energy/Atom
-6.2564 eV
Corrected Energy
-74.4671 eV
-74.4671 eV = -62.5637 eV (uncorrected energy) - 7.6897 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31853
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)