material

Nb2AsC

ID:

mp-9989

DOI:

10.17188/1317415


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

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
-0.613 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
7.76 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 183.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.005 125.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.006 125.8
InP (mp-20351) <1 1 1> <0 0 1> 0.007 183.9
GaN (mp-804) <0 0 1> <0 0 1> 0.008 116.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.010 154.8
Cu (mp-30) <1 1 1> <0 0 1> 0.010 67.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.010 183.9
Si (mp-149) <1 1 1> <0 0 1> 0.013 154.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.019 116.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.019 300.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.024 209.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.028 29.0
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.030 279.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.031 154.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.033 69.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.036 125.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.051 183.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.051 261.3
Ge (mp-32) <1 0 0> <0 0 1> 0.054 232.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.064 279.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.065 232.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.068 271.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.068 154.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.075 67.7
C (mp-48) <1 0 0> <1 1 1> 0.076 211.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.081 309.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.081 96.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.086 67.7
C (mp-66) <1 0 0> <0 0 1> 0.089 203.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.089 9.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.089 87.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.090 9.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.091 232.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.096 309.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.115 183.9
AlN (mp-661) <1 0 0> <1 0 1> 0.123 124.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.124 67.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.126 139.7
BN (mp-984) <0 0 1> <0 0 1> 0.132 38.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.141 96.8
GaN (mp-804) <1 0 1> <1 0 1> 0.143 248.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.144 139.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.145 183.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.149 67.7
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.151 77.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.152 67.7
C (mp-48) <1 1 0> <0 0 1> 0.156 232.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.170 116.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
327 110 162 0 0 0
110 327 162 0 0 0
162 162 340 0 0 0
0 0 0 160 0 0
0 0 0 0 160 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.5 -1.7 0 0 0
-0.5 4.1 -1.7 0 0 0
-1.7 -1.7 4.5 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 9.2
Shear Modulus GV
123 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
205 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
206 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C As Nb_pv
Final Energy/Atom
-9.1415 eV
Corrected Energy
-73.1323 eV
-73.1323 eV = -73.1323 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180617
  • 43011

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)