material

AlVCo2
ID:

mp-4955
DOI:

10.17188/1208510

Tags: Cobalt vanadium aluminium (2/1/1) Aluminium cobalt vanadium (1/2/1)

Material Details

Final Magnetic Moment
2.001 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
-0.431 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
6.82 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 57643 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point 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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 33.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.004 46.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.004 57.4
Ge (mp-32) <1 0 0> <1 0 0> 0.004 33.1
Ge (mp-32) <1 1 0> <1 1 0> 0.005 46.9
Ge (mp-32) <1 1 1> <1 1 1> 0.005 57.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 281.1
C (mp-66) <1 0 0> <1 0 0> 0.006 165.7
AlN (mp-661) <0 0 1> <1 1 1> 0.008 229.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.010 229.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.014 187.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.014 229.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.018 33.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.020 46.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.020 57.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.022 231.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.024 187.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.025 229.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.025 93.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.034 33.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.036 46.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.038 231.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.039 140.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.044 66.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.047 93.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.055 265.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.060 165.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.067 140.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.077 231.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.078 231.9
Ni (mp-23) <1 1 0> <1 1 0> 0.078 140.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.098 229.6
C (mp-48) <0 0 1> <1 1 0> 0.104 281.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.107 93.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.110 57.4
GaN (mp-804) <0 0 1> <1 1 1> 0.112 172.2
BN (mp-984) <0 0 1> <1 0 0> 0.116 265.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.121 57.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.125 165.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.129 165.7
Cu (mp-30) <1 0 0> <1 0 0> 0.139 66.3
AlN (mp-661) <1 0 1> <1 0 0> 0.142 198.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.143 331.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.149 229.6
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.166 328.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.167 265.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.179 265.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.185 328.0
Al (mp-134) <1 0 0> <1 0 0> 0.188 33.1
Si (mp-149) <1 0 0> <1 0 0> 0.190 265.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
281 148 148 0 0 0
148 281 148 0 0 0
148 148 281 0 0 0
0 0 0 127 0 0
0 0 0 0 127 0
0 0 0 0 0 127
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.9 -1.9 0 0 0
-1.9 5.6 -1.9 0 0 0
-1.9 -1.9 5.6 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.9
Shear Modulus GV
103 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaSrYb2 (mp-980191) 0.0000 0.034 3
AcYbCd2 (mp-979962) 0.0000 0.000 3
SmErHg2 (mp-972635) 0.0000 0.000 3
LiLa2Al (mp-973874) 0.0000 0.019 3
Sc2MnSn (mp-1018143) 0.0000 0.229 3
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.002 4
Y3Sn (mp-1094256) 0.0000 0.278 2
Rb3V (mp-974743) 0.0000 0.925 2
Rb3Hg (mp-974990) 0.0000 0.069 2
Mg3Sb (mp-1094520) 0.0000 0.197 2
Mg3Cd (mp-1038832) 0.0000 0.056 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.339 1
U (mp-108) 0.0000 0.269 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 Co
Final Energy/Atom
-7.1925 eV
Corrected Energy
-28.7701 eV
-28.7701 eV = -28.7701 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 606704
  • 188397
  • 57643
  • 606705
Submitted by
User remarks:
  • Aluminium cobalt vanadium (1/2/1)

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)