material

Nb3Os

ID:

mp-1932

DOI:

10.17188/1194239


Tags: Niobium osmium (3/1)

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
Unknown
Formation Energy / Atom
-0.237 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
11.21 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
Mg (mp-153) <1 1 1> <1 0 0> 0.018 241.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.019 151.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.022 139.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.028 341.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.029 214.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.030 241.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.031 134.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.037 341.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.039 325.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.045 134.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.048 325.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.066 325.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.071 295.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.075 185.9
Mg (mp-153) <0 0 1> <1 1 1> 0.076 139.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.077 151.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.083 187.8
InP (mp-20351) <1 1 1> <1 1 1> 0.087 185.9
InP (mp-20351) <1 1 0> <1 1 0> 0.089 151.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.090 341.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.097 241.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.099 107.3
Si (mp-149) <1 1 0> <1 1 0> 0.113 341.5
Si (mp-149) <1 0 0> <1 0 0> 0.122 241.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.125 341.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.134 214.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.134 241.5
Ge (mp-32) <1 0 0> <1 0 0> 0.138 134.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.143 227.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.144 187.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.145 53.7
CdS (mp-672) <0 0 1> <1 1 1> 0.151 46.5
BN (mp-984) <1 1 1> <1 1 0> 0.164 341.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.183 185.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.188 151.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.188 139.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.190 139.4
GaN (mp-804) <0 0 1> <1 1 1> 0.197 185.9
LaF3 (mp-905) <1 1 0> <1 1 1> 0.198 92.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.202 107.3
C (mp-66) <1 0 0> <1 0 0> 0.215 214.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.230 75.9
C (mp-48) <0 0 1> <1 1 0> 0.232 189.7
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.239 325.3
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.263 341.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.273 303.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.281 241.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.285 295.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.287 214.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.289 134.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
413 128 128 0 0 0
128 413 128 0 0 0
128 128 413 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.7 -0.7 0 0 0
-0.7 2.8 -0.7 0 0 0
-0.7 -0.7 2.8 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
0 0 0 0 0 14.9
Shear Modulus GV
97 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Os_pv
Final Energy/Atom
-10.6288 eV
Corrected Energy
-85.0306 eV
-85.0306 eV = -85.0306 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105184
  • 645150
  • 603783

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)