material

NbAs

ID:

mp-2059

DOI:

10.17188/1195730


Tags: Niobium(III) arsenide Niobium arsenide (1/1)

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
-0.670 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
7.81 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
I41md [109]
Hall
I 4bw 2
Point Group
4mm
Crystal System
tetragonal

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 157.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.001 157.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 109.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.002 60.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.006 60.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.008 128.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.032 218.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.049 218.6
AlN (mp-661) <1 0 1> <1 1 1> 0.059 177.7
LiF (mp-1138) <1 1 0> <1 0 1> 0.059 213.7
Au (mp-81) <1 0 0> <0 0 1> 0.073 157.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.074 109.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.081 60.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.097 72.9
Mg (mp-153) <1 0 1> <0 0 1> 0.100 206.4
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.106 171.0
GaN (mp-804) <0 0 1> <1 0 1> 0.107 171.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.111 279.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.113 109.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.114 109.3
InAs (mp-20305) <1 1 0> <1 0 1> 0.130 213.7
GaAs (mp-2534) <1 1 1> <1 0 1> 0.131 171.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.139 303.6
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.141 213.7
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.155 213.7
C (mp-48) <0 0 1> <0 0 1> 0.160 85.0
Mg (mp-153) <1 1 1> <1 0 1> 0.172 299.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.187 97.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.188 182.1
Ag (mp-124) <1 0 0> <0 0 1> 0.196 157.9
Ge (mp-32) <1 1 1> <1 0 1> 0.204 171.0
Ni (mp-23) <1 0 0> <0 0 1> 0.207 12.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.214 303.6
C (mp-48) <1 0 1> <0 0 1> 0.228 157.9
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.232 299.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.252 109.3
Si (mp-149) <1 0 0> <0 0 1> 0.252 60.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.268 60.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.271 213.7
CdS (mp-672) <1 1 1> <0 0 1> 0.281 206.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.282 194.3
C (mp-48) <1 1 0> <0 0 1> 0.285 303.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.294 109.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.296 286.9
NaCl (mp-22862) <1 1 1> <1 0 1> 0.303 171.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.318 315.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.322 194.3
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.322 213.7
InP (mp-20351) <1 1 0> <0 0 1> 0.328 255.0
C (mp-48) <1 1 1> <1 0 1> 0.329 299.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
267 144 109 0 0 0
144 267 109 0 0 0
109 109 216 0 0 0
0 0 0 88 0 0
0 0 0 0 88 0
0 0 0 0 0 161
Compliance Tensor Sij (10-12Pa-1)
5.7 -2.4 -1.7 0 0 0
-2.4 5.7 -1.7 0 0 0
-1.7 -1.7 6.3 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 6.2
Shear Modulus GV
93 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: As Nb_pv
Final Energy/Atom
-8.0566 eV
Corrected Energy
-32.2264 eV
-32.2264 eV = -32.2264 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27040
  • 16585
  • 44027

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)