material

Mn2Nb

ID:

mp-12659

DOI:

10.17188/1182420


Tags: Niobium manganese (1/2)

Material Details

Final Magnetic Moment
0.002 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
-0.138 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
8.48 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.002 131.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 261.3
GaN (mp-804) <1 0 1> <1 0 1> 0.015 172.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.024 160.8
GaN (mp-804) <1 1 1> <1 1 1> 0.025 275.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.030 190.3
GaN (mp-804) <1 0 0> <1 0 0> 0.033 152.3
GaN (mp-804) <1 1 0> <1 1 0> 0.033 263.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.033 20.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.033 261.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.040 241.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.040 190.3
GaTe (mp-542812) <1 0 1> <1 1 0> 0.044 197.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.048 190.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.050 180.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.050 263.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.051 180.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.054 261.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.057 180.9
Ag (mp-124) <1 0 0> <1 1 1> 0.059 68.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.061 266.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.069 301.5
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.081 263.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.093 60.3
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.100 275.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.107 100.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.112 190.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.122 160.8
AlN (mp-661) <1 1 0> <1 1 0> 0.126 329.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.136 228.4
Au (mp-81) <1 0 0> <1 1 1> 0.136 68.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.140 329.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.146 228.4
GaP (mp-2490) <1 0 0> <1 1 1> 0.147 275.7
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.149 215.3
C (mp-48) <0 0 1> <0 0 1> 0.151 140.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.151 215.3
Mg (mp-153) <1 1 0> <1 1 0> 0.164 263.8
Mg (mp-153) <1 0 0> <1 0 0> 0.166 152.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.169 190.3
Mg (mp-153) <1 1 1> <1 1 1> 0.175 275.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.184 228.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.191 261.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.192 131.9
Mg (mp-153) <1 0 1> <1 0 1> 0.195 172.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.199 190.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.202 190.3
TePb (mp-19717) <1 1 1> <1 0 1> 0.210 301.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.222 329.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.225 261.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
342 207 163 0 0 0
207 342 163 0 0 0
163 163 347 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
5 -2.4 -1.2 0 0 0
-2.4 5 -1.2 0 0 0
-1.2 -1.2 4 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 14.8
Shear Modulus GV
75 GPa
Bulk Modulus KV
233 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
232 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
233 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Nb_pv
Final Energy/Atom
-9.6161 eV
Corrected Energy
-115.3937 eV
-115.3937 eV = -115.3937 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109268

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)