material

AlV2C

ID:

mp-1025497

DOI:

10.17188/1355509


Tags: Vanadium aluminium 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
Non-magnetic
Formation Energy / Atom
-0.517 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
4.84 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
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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 66.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 66.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 51.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 228.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.002 139.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 22.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.003 228.0
InP (mp-20351) <1 1 1> <0 0 1> 0.005 183.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 228.0
C (mp-66) <1 1 1> <0 0 1> 0.006 22.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.016 228.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.019 228.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.024 51.5
Si (mp-149) <1 1 1> <0 0 1> 0.028 51.5
C (mp-66) <1 0 0> <0 0 1> 0.029 139.8
BN (mp-984) <1 0 1> <0 0 1> 0.029 80.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.044 183.9
C (mp-48) <1 1 1> <0 0 1> 0.050 272.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.055 198.6
Ge (mp-32) <1 1 1> <0 0 1> 0.063 228.0
BN (mp-984) <0 0 1> <0 0 1> 0.064 22.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.075 66.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.084 154.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.095 22.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.105 117.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.107 95.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.108 272.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.109 66.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.114 265.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.116 360.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.121 257.5
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.122 272.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.124 117.7
CdS (mp-672) <0 0 1> <0 0 1> 0.134 139.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.142 183.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.148 95.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.153 191.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.154 88.3
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.158 286.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.159 194.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.160 66.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.166 220.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.185 95.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.190 228.0
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.197 154.5
AlN (mp-661) <1 0 0> <0 0 1> 0.202 139.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.203 279.5
Ge (mp-32) <1 1 0> <0 0 1> 0.204 235.4
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.205 198.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
334 73 101 -0 -0 0
73 334 101 -0 0 0
101 101 318 0 0 0
-0 0 0 146 0 -0
0 0 0 0 146 0
0 0 0 -0 0 131
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.5 -0.9 0 0 0
-0.5 3.4 -0.9 0 0 0
-0.9 -0.9 3.7 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 7.7
Shear Modulus GV
132 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
130 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
131 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al V_pv C
Final Energy/Atom
-8.2996 eV
Corrected Energy
-66.3972 eV
-66.3972 eV = -66.3972 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606283
  • 606285
User remarks:
  • Pauling file
  • MP user submission

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)