material

VF5
ID:

mvc-6494
DOI:

10.17188/1322093

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
AFM
Formation Energy / Atom
-2.371 eV

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

Energy Above Hull / Atom
0.456 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
2.35 g/cm3

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

Decomposes To
VF5
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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <0 0 1> <0 1 1> 50.3
AlN (mp-661) <1 0 0> <0 0 1> 107.7
AlN (mp-661) <1 0 1> <0 1 0> 35.2
AlN (mp-661) <1 1 0> <0 1 1> 251.4
AlN (mp-661) <1 1 1> <0 1 0> 316.8
CeO2 (mp-20194) <1 1 0> <0 1 0> 211.2
CeO2 (mp-20194) <1 0 0> <0 1 0> 316.8
GaN (mp-804) <0 0 1> <0 1 0> 316.8
GaN (mp-804) <1 0 0> <0 0 1> 215.4
GaN (mp-804) <1 0 1> <0 1 0> 211.2
GaN (mp-804) <1 1 0> <0 1 0> 176.0
GaN (mp-804) <1 1 1> <0 1 0> 246.4
GaAs (mp-2534) <1 0 0> <1 0 0> 134.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 352.0
KCl (mp-23193) <1 1 0> <0 1 1> 301.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 359.0
SiO2 (mp-6930) <1 0 0> <0 1 1> 251.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 246.4
LiF (mp-1138) <1 0 0> <1 0 0> 134.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 134.3
Te2Mo (mp-602) <1 1 1> <0 1 0> 281.6
KTaO3 (mp-3614) <1 0 0> <0 1 0> 281.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 138.9
KTaO3 (mp-3614) <1 1 1> <0 1 1> 251.4
CdS (mp-672) <0 0 1> <0 1 0> 352.0
CdS (mp-672) <1 0 0> <0 1 0> 316.8
CdS (mp-672) <1 0 1> <0 1 1> 251.4
Ag (mp-124) <1 0 0> <1 1 0> 138.9
GaSe (mp-1943) <0 0 1> <0 1 0> 352.0
Te2W (mp-22693) <0 0 1> <0 1 0> 316.8
YVO4 (mp-19133) <1 1 0> <0 1 0> 316.8
BN (mp-984) <0 0 1> <0 1 0> 316.8
BN (mp-984) <1 0 1> <0 1 0> 352.0
TePb (mp-19717) <1 1 0> <0 1 1> 301.7
TePb (mp-19717) <1 1 1> <0 1 1> 150.8
Te2Mo (mp-602) <0 0 1> <0 1 1> 100.6
Te2Mo (mp-602) <1 1 0> <0 1 0> 281.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 352.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 352.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 323.1
Al (mp-134) <1 0 0> <0 1 0> 281.6
Al (mp-134) <1 1 0> <1 1 0> 138.9
Al (mp-134) <1 1 1> <0 1 1> 251.4
BN (mp-984) <1 0 0> <0 1 0> 211.2
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 176.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 287.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 138.9
TeO2 (mp-2125) <0 1 1> <0 1 0> 316.8
SiC (mp-7631) <0 0 1> <0 1 1> 50.3
SiC (mp-7631) <1 0 0> <0 1 0> 140.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrF5 (mvc-14314) 0.6306 0.319 2
CrF5 (mvc-6541) 0.4354 0.315 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
16
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv F
Final Energy/Atom
-4.7875 eV
Corrected Energy
-60.8139 eV
-60.8139 eV = -57.4499 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)