material

NbCo2

ID:

mp-670

DOI:

10.17188/1281736


Tags: Cobalt niobium (2/1)

Material Details

Final Magnetic Moment
0.841 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
-0.136 eV

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

Energy Above Hull / Atom
0.014 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
9.13 g/cm3

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

Decomposes To
NbCo3 + Nb6Co7
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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 128.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 227.3
Mg (mp-153) <0 0 1> <1 1 1> 0.012 78.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.015 90.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.016 128.6
Au (mp-81) <1 0 0> <1 0 0> 0.026 227.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.051 128.6
Ni (mp-23) <1 1 0> <1 1 0> 0.061 192.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.063 78.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.064 78.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.074 227.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.088 181.9
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.097 157.5
WS2 (mp-224) <1 0 1> <1 1 0> 0.099 321.5
Ag (mp-124) <1 0 0> <1 0 0> 0.107 227.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.123 315.0
C (mp-66) <1 0 0> <1 0 0> 0.146 227.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.166 257.2
Al (mp-134) <1 1 0> <1 1 0> 0.191 257.2
Si (mp-149) <1 1 0> <1 1 0> 0.191 128.6
GaN (mp-804) <0 0 1> <1 1 0> 0.194 321.5
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.194 192.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.195 192.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.204 128.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.213 321.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.223 315.0
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.226 257.2
Mg (mp-153) <1 1 0> <1 1 0> 0.233 257.2
Si (mp-149) <1 1 1> <1 1 0> 0.234 257.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.238 321.5
Ag (mp-124) <1 1 0> <1 1 0> 0.253 192.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.261 227.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.265 236.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.267 78.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.277 227.3
CdS (mp-672) <1 0 0> <1 0 0> 0.282 227.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.321 257.2
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.325 315.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.366 318.2
AlN (mp-661) <1 0 1> <1 1 0> 0.372 321.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.377 236.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.387 257.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.405 227.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.406 321.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.431 272.8
Au (mp-81) <1 1 0> <1 1 0> 0.457 192.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.466 257.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.479 192.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.482 321.5
GaN (mp-804) <1 1 0> <1 1 0> 0.502 257.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
353 170 170 -0 0 0
170 353 170 -0 0 0
170 170 353 -0 0 0
-0 -0 -0 126 0 0
0 0 0 0 126 -0
0 0 0 0 -0 126
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.3 -1.3 0 0 0
-1.3 4.1 -1.3 0 0 0
-1.3 -1.3 4.1 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.9
Shear Modulus GV
112 GPa
Bulk Modulus KV
231 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
231 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
231 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Nb_pv
Final Energy/Atom
-8.2482 eV
Corrected Energy
-49.4893 eV
-49.4893 eV = -49.4893 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 624269
  • 624275
  • 102548
  • 102549
  • 624278
  • 624279
  • 624276
  • 624282
  • 624287

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)