material

Al3V

ID:

mp-2554

DOI:

10.17188/1200738


Tags: Aluminum vanadium (3/1) Vanadium aluminium (1/3) Vanadium aluminide (1/3) - DO22 Aluminium vanadium (3/1)

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
-0.289 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
3.71 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
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]
InP (mp-20351) <1 0 0> <0 0 1> 0.000 70.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.002 113.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.003 227.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.009 127.7
SiC (mp-8062) <1 1 0> <1 1 1> 0.026 325.4
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.026 219.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.029 127.7
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.032 325.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.037 127.7
InAs (mp-20305) <1 1 0> <1 1 1> 0.037 325.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.042 250.4
CdSe (mp-2691) <1 1 0> <1 1 1> 0.054 325.4
ZnO (mp-2133) <1 0 1> <1 1 0> 0.066 177.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.067 354.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.068 240.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.070 326.3
GaSb (mp-1156) <1 1 0> <1 1 1> 0.075 325.4
BN (mp-984) <1 0 1> <1 1 1> 0.083 139.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.088 113.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.093 127.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.094 227.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.105 184.4
PbSe (mp-2201) <1 1 0> <1 1 1> 0.110 325.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.128 212.8
C (mp-66) <1 0 0> <0 0 1> 0.128 113.5
BN (mp-984) <0 0 1> <0 0 1> 0.131 113.5
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.148 219.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.153 186.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.156 354.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.159 312.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.161 56.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.161 127.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.189 70.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.190 281.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.219 137.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.225 227.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.236 127.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.240 99.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.241 127.7
SiC (mp-11714) <1 1 1> <1 1 0> 0.242 221.4
SiC (mp-7631) <1 1 1> <0 0 1> 0.245 241.2
Au (mp-81) <1 0 0> <0 0 1> 0.259 70.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.259 156.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.260 354.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.267 93.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.268 132.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.271 127.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.283 141.9
Te2W (mp-22693) <0 1 1> <1 1 0> 0.290 177.1
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.294 275.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 91 46 0 0 0
91 226 46 -0 0 0
46 46 262 -0 0 0
0 -0 -0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 133
Compliance Tensor Sij (10-12Pa-1)
5.3 -2 -0.6 0 0 0
-2 5.3 -0.6 0 0 0
-0.6 -0.6 4 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 7.5
Shear Modulus GV
102 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al V_pv
Final Energy/Atom
-5.3691 eV
Corrected Energy
-21.4765 eV
-21.4765 eV = -21.4765 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151104
  • 58201
  • 167811
  • 609617

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)