material

NbAs2

ID:

mp-7598

DOI:

10.17188/1291502


Tags: Niobium arsenide (1/1) Niobium arsenide (1/2)

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
-0.522 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
7.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.028 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Cu (mp-30) <1 1 1> <1 0 -1> 0.006 90.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.011 107.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.026 188.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.042 188.6
Fe2O3 (mp-24972) <0 0 1> <1 0 -1> 0.053 90.8
Cu (mp-30) <1 1 0> <0 1 0> 0.063 129.9
C (mp-48) <0 0 1> <0 1 0> 0.071 194.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.084 281.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.097 188.6
GaN (mp-804) <0 0 1> <0 0 1> 0.097 161.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.119 323.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.119 188.6
CdWO4 (mp-19387) <0 1 1> <1 1 -1> 0.122 286.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.137 355.3
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.147 324.7
C (mp-48) <1 1 0> <1 0 0> 0.149 134.7
PbSe (mp-2201) <1 1 1> <1 0 -1> 0.159 272.3
KCl (mp-23193) <1 1 1> <1 0 0> 0.164 215.6
Ni (mp-23) <1 1 1> <1 1 -1> 0.174 214.9
SiC (mp-11714) <1 1 0> <1 0 -1> 0.191 272.3
MgO (mp-1265) <1 0 0> <0 1 1> 0.194 72.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.205 188.6
C (mp-48) <1 0 0> <1 0 0> 0.218 134.7
Mg (mp-153) <1 0 1> <0 0 1> 0.225 226.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.231 215.6
LiAlO2 (mp-3427) <1 0 0> <1 0 -1> 0.242 363.1
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.248 256.1
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.255 258.4
Fe2O3 (mp-24972) <1 1 0> <1 0 -1> 0.275 121.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.278 129.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.278 161.5
C (mp-48) <1 0 1> <0 0 1> 0.281 258.4
AlN (mp-661) <1 0 0> <1 0 0> 0.286 188.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.286 129.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.293 215.6
C (mp-66) <1 0 0> <1 0 0> 0.295 188.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.295 188.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.297 258.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.298 281.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.298 258.4
AlN (mp-661) <1 0 1> <1 1 1> 0.306 248.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.311 215.6
Mg (mp-153) <1 0 0> <1 0 -1> 0.315 151.3
TiO2 (mp-390) <0 0 1> <1 0 -1> 0.328 242.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.329 258.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.336 161.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.338 161.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.338 161.5
TbScO3 (mp-31119) <0 0 1> <1 1 -1> 0.371 286.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.371 210.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 72 75 0 -25 0
72 209 56 0 12 0
75 56 244 0 -6 0
0 0 0 91 0 23
-25 12 -6 0 97 0
0 0 0 23 0 98
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.3 -1 0 1.2 0
-1.3 5.5 -0.9 0 -1.1 0
-1 -0.9 4.6 0 0.1 0
0 0 0 11.7 0 -2.8
1.2 -1.1 0.1 0 10.8 0
0 0 0 -2.8 0 10.9
Shear Modulus GV
92 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
500
U Values
--
Pseudopotentials
VASP PAW: As Nb_pv
Final Energy/Atom
-6.9992 eV
Corrected Energy
-41.9950 eV
-41.9950 eV = -41.9950 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81218
  • 18143

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)