material

AlV4C3

ID:

mp-569458

DOI:

10.17188/1275107


Tags: Vanadium aluminium carbide (4/1/3)

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
-0.508 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 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
5.25 g/cm3

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

Decomposes To
AlV2C + V6C5 + Al4C3
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%)

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]
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.000 288.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 51.8
Si (mp-149) <1 1 1> <0 0 1> 0.000 51.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 229.3
C (mp-66) <1 1 1> <0 0 1> 0.007 22.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.009 229.3
InP (mp-20351) <1 1 1> <0 0 1> 0.009 184.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.009 310.7
Ge (mp-32) <1 1 1> <0 0 1> 0.010 229.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.014 229.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.014 22.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.016 66.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.017 140.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.017 229.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.022 66.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.033 66.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.035 66.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.037 184.9
C (mp-66) <1 0 0> <1 1 1> 0.039 115.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.042 51.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.043 184.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.056 258.9
BN (mp-984) <1 1 1> <0 0 1> 0.065 236.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.070 66.6
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.086 273.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.090 229.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.092 221.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.092 288.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.105 162.8
BN (mp-984) <1 0 1> <0 0 1> 0.120 81.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.132 362.5
AlN (mp-661) <1 1 0> <0 0 1> 0.134 192.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.144 96.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.146 184.9
AlN (mp-661) <1 0 0> <0 0 1> 0.155 140.6
Ag (mp-124) <1 1 1> <0 0 1> 0.162 29.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.168 192.3
C (mp-48) <1 1 1> <0 0 1> 0.169 273.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.181 184.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.183 199.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.184 51.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.197 155.4
BN (mp-984) <0 0 1> <0 0 1> 0.202 22.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.230 318.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.238 118.4
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.244 273.7
BN (mp-984) <1 0 0> <1 1 0> 0.244 115.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.247 118.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.260 22.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.281 96.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
455 109 114 0 -0 0
109 455 114 -0 -0 0
114 114 392 0 -0 -0
0 0 0 169 0 0
0 -0 -0 0 169 0
0 0 -0 0 -0 173
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.4 -0.6 0 0 0
-0.4 2.4 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 5.9 0 0
0 0 0 0 5.9 0
0 0 0 0 0 5.8
Shear Modulus GV
167 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
166 GPa
Bulk Modulus KR
219 GPa
Shear Modulus GVRH
166 GPa
Bulk Modulus KVRH
219 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.20

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
-8.9746 eV
Corrected Energy
-143.5930 eV
-143.5930 eV = -143.5930 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163549

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)