material

Mn3NiO8

ID:

mp-773296

DOI:

10.17188/1301755


Material Details

Final Magnetic Moment
8.999 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.456 eV

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

Energy Above Hull / Atom
0.073 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
4.33 g/cm3

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

Decomposes To
MnO2 + MnNiO3 + O2
Band Gap
0.815 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.000 232.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 87.0
GaN (mp-804) <0 0 1> <0 0 1> 0.005 116.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.005 116.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.008 261.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.008 29.0
BN (mp-984) <0 0 1> <0 0 1> 0.009 87.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.011 116.1
AlN (mp-661) <0 0 1> <0 0 1> 0.016 261.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.020 232.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.023 319.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.026 203.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.027 232.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.031 29.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.031 29.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.035 161.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.036 232.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.036 139.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.040 203.1
C (mp-66) <1 0 0> <0 0 1> 0.042 203.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.044 203.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.048 161.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.050 232.1
C (mp-48) <0 0 1> <0 0 1> 0.060 203.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.061 116.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.062 116.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.062 203.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.069 232.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.073 139.6
Ni (mp-23) <1 1 0> <1 1 0> 0.077 139.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.077 139.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.090 87.0
Ge (mp-32) <1 1 0> <1 1 0> 0.097 139.6
C (mp-66) <1 1 0> <0 0 1> 0.098 145.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.101 87.0
Al (mp-134) <1 1 0> <0 0 1> 0.107 116.1
Mg (mp-153) <0 0 1> <0 0 1> 0.111 116.1
C (mp-66) <1 1 1> <0 0 1> 0.115 87.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.131 116.1
CdS (mp-672) <1 1 0> <0 0 1> 0.134 348.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.139 161.2
CdS (mp-672) <0 0 1> <0 0 1> 0.146 203.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.155 203.1
AlN (mp-661) <1 0 1> <1 0 0> 0.160 161.2
Ag (mp-124) <1 0 0> <1 0 1> 0.160 85.7
Si (mp-149) <1 1 1> <0 0 1> 0.162 203.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.164 261.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.167 203.1
Ni (mp-23) <1 1 1> <0 0 1> 0.167 87.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.167 139.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 49 36 13 0 0
49 178 36 -13 0 0
36 36 153 0 0 0
13 -13 0 48 0 0
0 0 0 0 48 13
0 0 0 0 13 65
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.7 -1.1 -2.2 0 0
-1.7 6.5 -1.1 2.2 0 0
-1.1 -1.1 7 0 0 0
-2.2 2.2 0 21.8 0 0
0 0 0 0 21.8 -4.3
0 0 0 0 -4.3 16.4
Shear Modulus GV
58 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.4532 0.292 4
LiSmAlF6 (mp-8315) 0.5626 0.248 4
LiCaCoF6 (mp-555529) 0.5609 0.041 4
SrLiNiF6 (mp-559663) 0.5476 0.000 4
LiV3(OF3)2 (mp-766156) 0.5462 0.063 4
CoS2 (mvc-11244) 0.1465 0.097 2
TiO2 (mvc-11912) 0.1475 0.179 2
NiS2 (mvc-1) 0.1374 0.024 2
CoO2 (mp-715480) 0.1420 0.014 2
CoO2 (mp-714976) 0.1420 0.027 2
Co3NiO8 (mp-765866) 0.1088 0.071 3
Mn7CrO16 (mp-769632) 0.1145 0.054 3
Mn3CuO8 (mp-771796) 0.1113 0.074 3
Mn3CoO8 (mp-771811) 0.0485 0.046 3
TiMn4O10 (mp-777945) 0.1035 0.082 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Mn_pv Ni_pv O
Final Energy/Atom
-6.4489 eV
Corrected Energy
-90.2117 eV
-90.2117 eV = -77.3868 eV (uncorrected energy) - 7.2066 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)