material

AlV3

ID:

mp-1387

DOI:

10.17188/1189788


Tags: High pressure experimental phase Aluminum vanadium (1/3) Aluminium vanadium (1/3)

Material Details

Final Magnetic Moment
-1.973 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.130 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
5.37 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 208.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 261.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 120.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.002 160.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 115.7
Ag (mp-124) <1 1 1> <1 1 1> 0.003 120.2
Ag (mp-124) <1 1 0> <1 1 0> 0.003 98.1
Au (mp-81) <1 1 1> <1 1 1> 0.006 120.2
Au (mp-81) <1 1 0> <1 1 0> 0.006 98.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.007 294.4
GaN (mp-804) <1 1 0> <1 1 0> 0.011 261.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.012 208.2
C (mp-48) <0 0 1> <1 0 0> 0.013 185.0
AlN (mp-661) <0 0 1> <1 1 1> 0.017 160.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.018 277.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.019 261.7
C (mp-66) <1 0 0> <1 0 0> 0.024 115.7
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.031 254.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.031 115.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.032 115.7
BN (mp-984) <1 0 1> <1 1 0> 0.041 261.7
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.044 280.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.044 277.6
Te2W (mp-22693) <1 1 1> <1 1 0> 0.045 229.0
BN (mp-984) <0 0 1> <1 0 0> 0.048 115.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.052 208.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.056 347.0
CdS (mp-672) <1 1 1> <1 0 0> 0.058 208.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.058 229.0
Mg (mp-153) <1 0 0> <1 0 0> 0.060 185.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.060 229.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.063 261.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.064 130.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.067 231.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.071 277.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.072 327.1
Mg (mp-153) <0 0 1> <1 1 0> 0.075 130.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.075 280.4
Cu (mp-30) <1 1 1> <1 1 1> 0.077 160.3
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.080 280.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.081 185.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.084 323.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.089 115.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.095 200.3
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.095 200.3
Ni (mp-23) <1 1 1> <1 1 1> 0.099 280.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.103 115.7
Ge (mp-32) <1 0 0> <1 1 1> 0.108 200.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.114 208.2
C (mp-66) <1 1 0> <1 1 0> 0.115 196.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 133 133 0 0 0
133 211 133 0 0 0
133 133 211 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
9.3 -3.6 -3.6 0 0 0
-3.6 9.3 -3.6 0 0 0
-3.6 -3.6 9.3 0 0 0
0 0 0 409 0 0
0 0 0 0 409 0
0 0 0 0 0 409
Shear Modulus GV
17 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
16.75
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr3Ru (mp-1272) 0.0000 0.071 2
Nb3In (mp-22060) 0.0000 0.035 2
V3Sn (mp-21342) 0.0000 0.000 2
V3Ge (mp-1221) 0.0000 0.000 2
Tl3Au (mp-1080569) 0.0000 0.096 2
Cs (mp-949029) 0.0000 0.016 1
F2 (mp-21848) 0.0000 0.000 1
Rb (mp-974620) 0.0000 0.017 1
Cr (mp-17) 0.0000 0.068 1
W (mp-11334) 0.0000 0.090 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al V_pv
Final Energy/Atom
-7.8824 eV
Corrected Energy
-63.0591 eV
-63.0591 eV = -63.0591 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609619
  • 609614
  • 58200
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium vanadium (1/3)

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)