material

AlV3
ID:

mp-1387
DOI:

10.17188/1189788

Tags: Aluminium vanadium (1/3) Aluminum vanadium (1/3)

Material Details

Final Magnetic Moment
0.172 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
-0.135 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

Electronic Structure

Topological data for ICSD ID 609614 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

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

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:
Visualize with ELATE
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 0.087 2
Nb3In (mp-22060) 0.0000 0.032 2
V3Sn (mp-21342) 0.0000 0.000 2
V3Ge (mp-1221) 0.0000 0.000 2
Tl3Au (mp-1080569) 0.0000 0.107 2
Cs (mp-949029) 0.0000 0.047 1
F2 (mp-21848) 0.0000 0.000 1
Rb (mp-974620) 0.0000 0.036 1
Cr (mp-17) 0.0000 0.085 1
W (mp-11334) 0.0000 0.087 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
-7.8836 eV
Corrected Energy
-63.0685 eV
-63.0685 eV = -63.0685 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 609619
  • 609614
  • 58200
Submitted by
User remarks:
  • 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)