material

NbAlCo2

ID:

mp-5149

DOI:

10.17188/1263105


Tags: Aluminium cobalt niobium (1/2/1)

Material Details

Final Magnetic Moment
2.027 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
-0.410 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
7.41 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
Fm3m [225]
Hall
-F 4 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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 61.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 61.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.006 321.1
Ni (mp-23) <1 0 0> <1 0 0> 0.012 321.1
InP (mp-20351) <1 0 0> <1 0 0> 0.028 35.7
InP (mp-20351) <1 1 0> <1 1 0> 0.029 50.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.030 249.8
InP (mp-20351) <1 1 1> <1 1 1> 0.030 61.8
Mg (mp-153) <0 0 1> <1 1 1> 0.032 61.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.043 285.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.044 214.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.052 249.8
CdS (mp-672) <0 0 1> <1 1 1> 0.064 61.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.078 178.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.081 151.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.082 185.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.087 142.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.088 35.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.093 50.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.095 61.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.106 321.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.111 151.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.128 178.4
AlN (mp-661) <1 0 1> <1 1 0> 0.133 252.3
GaN (mp-804) <0 0 1> <1 1 0> 0.149 252.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.160 185.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.162 178.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.178 302.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.194 178.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.194 356.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.195 356.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.198 302.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.199 71.4
AlN (mp-661) <1 1 1> <1 1 0> 0.204 201.9
C (mp-48) <0 0 1> <1 0 0> 0.205 249.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.206 249.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.213 321.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.213 35.7
C (mp-66) <1 1 0> <1 1 0> 0.218 201.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.225 61.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.225 50.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.244 321.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.247 201.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.282 214.1
AlN (mp-661) <1 1 0> <1 1 0> 0.284 302.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.286 285.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.293 249.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.296 285.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.303 285.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.316 321.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 149 149 0 0 0
149 278 149 0 0 0
149 149 278 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
5.8 -2 -2 0 0 0
-2 5.8 -2 0 0 0
-2 -2 5.8 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
93 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Co Nb_pv
Final Energy/Atom
-7.4311 eV
Corrected Energy
-29.7243 eV
-29.7243 eV = -29.7243 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57620
  • 606622

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)