mp-559931: VF3 (trigonal, R-3c, 167)

material

VF₃

ID:

mp-559931

DOI:

10.17188/1271151

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Vanadium(III) fluoride

Material Details

Final Magnetic Moment 2.006 μ_B 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 -3.240 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 3.23 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 1.636 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 R3c [167]
Hall -R 3 2"c
Point Group 3m
Crystal System trigonal

Electronic Structure

Topological data for ICSD ID 69167 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:

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:

No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.

substrate material	substrate orientation	film orientation	MCIA^† [Å²]
LaAlO₃ (mp-2920)	<0 0 1>	<0 0 1>	24.3
LaAlO₃ (mp-2920)	<1 0 1>	<0 0 1>	72.8
LaAlO₃ (mp-2920)	<1 1 1>	<0 0 1>	121.3
AlN (mp-661)	<0 0 1>	<1 0 1>	76.5
AlN (mp-661)	<1 0 0>	<1 0 0>	217.7
AlN (mp-661)	<1 0 1>	<0 0 1>	266.8
AlN (mp-661)	<1 1 0>	<1 0 0>	217.7
AlN (mp-661)	<1 1 1>	<1 0 0>	145.1
GaN (mp-804)	<1 0 0>	<1 0 1>	153.0
GaN (mp-804)	<1 0 1>	<0 0 1>	339.6
GaN (mp-804)	<1 1 0>	<1 0 0>	145.1
Te₂Mo (mp-602)	<0 0 1>	<0 0 1>	97.0
Te₂Mo (mp-602)	<1 0 1>	<0 0 1>	291.1
Ag (mp-124)	<1 0 0>	<1 0 0>	290.3
Ag (mp-124)	<1 1 1>	<0 0 1>	218.3
Bi₂Te₃ (mp-34202)	<0 0 1>	<0 0 1>	72.8
GaSe (mp-1943)	<0 0 1>	<0 0 1>	169.8
BN (mp-984)	<0 0 1>	<0 0 1>	169.8
BN (mp-984)	<1 0 1>	<0 0 1>	218.3
CeO₂ (mp-20194)	<1 1 1>	<1 0 0>	217.7
GaAs (mp-2534)	<1 1 1>	<0 0 1>	169.8
GaN (mp-804)	<0 0 1>	<0 0 1>	169.8
LiNbO₃ (mp-3731)	<0 0 1>	<0 0 1>	24.3
LiNbO₃ (mp-3731)	<1 0 1>	<1 0 1>	76.5
LiNbO₃ (mp-3731)	<1 1 1>	<1 1 1>	128.0
Bi₂Se₃ (mp-541837)	<0 0 1>	<0 0 1>	291.1
SiO₂ (mp-6930)	<0 0 1>	<0 0 1>	291.1
SiO₂ (mp-6930)	<1 0 0>	<0 0 1>	363.8
KCl (mp-23193)	<1 0 0>	<0 0 1>	121.3
KCl (mp-23193)	<1 1 0>	<0 0 1>	291.1
KCl (mp-23193)	<1 1 1>	<0 0 1>	72.8
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	169.8
DyScO₃ (mp-31120)	<1 0 0>	<0 0 1>	315.3
Al (mp-134)	<1 1 0>	<0 0 1>	363.8
ZnSe (mp-1190)	<1 1 1>	<0 0 1>	169.8
KTaO₃ (mp-3614)	<1 1 0>	<0 0 1>	363.8
LiGaO₂ (mp-5854)	<0 0 1>	<0 0 1>	363.8
LiGaO₂ (mp-5854)	<1 1 1>	<0 0 1>	291.1
CdTe (mp-406)	<1 0 0>	<1 1 1>	128.0
CdTe (mp-406)	<1 1 1>	<0 0 1>	72.8
CdS (mp-672)	<0 0 1>	<0 0 1>	291.1
CdS (mp-672)	<1 0 1>	<0 0 1>	363.8
LiF (mp-1138)	<1 0 0>	<1 1 0>	251.4
LiF (mp-1138)	<1 1 0>	<1 0 1>	306.1
Te₂W (mp-22693)	<0 0 1>	<0 0 1>	242.6
Te₂W (mp-22693)	<0 1 0>	<1 0 0>	217.7
SiC (mp-7631)	<0 0 1>	<0 0 1>	24.3
SiC (mp-7631)	<1 1 0>	<0 0 1>	242.6
LiTaO₃ (mp-3666)	<0 0 1>	<0 0 1>	24.3
TePb (mp-19717)	<1 0 0>	<1 1 1>	128.0

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
58	-18	23	-28	0	0
-18	58	23	28	0	0
23	23	86	0	0	0
-28	28	0	50	0	0
0	0	0	0	50	-28
0	0	0	0	-28	38

Compliance Tensor Sij (10^-12Pa^-1)
29	6.5	-9.4	12.5	0	0
6.5	29	-9.4	-12.5	0	0
-9.4	-9.4	16.7	0	0	0
12.5	-12.5	0	33.9	0	0
0	0	0	0	33.9	25
0	0	0	0	25	44.9

Shear Modulus G_V 39 GPa	Bulk Modulus K_V 28 GPa
Shear Modulus G_R 22 GPa	Bulk Modulus K_R 20 GPa
Shear Modulus G_VRH 31 GPa	Bulk Modulus K_VRH 24 GPa
Elastic Anisotropy 4.40	Poisson's Ratio 0.06

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
2.68	-0.00	-0.00
-0.00	2.68	0.00
-0.00	0.00	2.71

Dielectric Tensor ε_ij (total)
6.21	-0.00	-0.00
-0.00	6.21	0.00
-0.00	0.00	6.80

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

2.69

Polycrystalline dielectric constant ε_poly
(total)

6.41

Refractive Index n

1.64

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
ZnWF₆ (mvc-15835)	0.0923	0.024	3
MgSbF₆ (mvc-15707)	0.0741	0.080	3
MgSnF₆ (mvc-15683)	0.0791	0.000	3
ZnSbF₆ (mvc-14665)	0.0589	0.064	3
MgMoF₆ (mvc-13940)	0.1098	0.000	3
Cs₂LiAl₃F₁₂ (mp-13634)	0.6922	0.000	4
GaF₃ (mp-588)	0.1579	0.000	2
VF₃ (mp-636160)	0.0344	0.000	2
TiF₃ (mp-562468)	0.1568	0.002	2
FeF₃ (mp-556197)	0.0723	0.007	2
CoF₃ (mp-565882)	0.1504	0.052	2
TiNbTl(O₂F)₂ (mp-677378)	0.7469	0.039	5

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA+U	Energy Cutoff 520 eV
# of K-points None	U Values V: 3.25 eV
Pseudopotentials VASP PAW: V_pv F	Final Energy/Atom -6.1551 eV
Corrected Energy -55.4131 eV How do we arrive at this value? Uncorrected energy = -49.2411 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV Corrected energy = -55.4131 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

69167
30624

Submitted by

Materials Project

User remarks:

Vanadium(III) fluoride

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)

Stiffness Tensor Cij (GPa)
58	-18	23	-28	0	0
-18	58	23	28	0	0
23	23	86	0	0	0
-28	28	0	50	0	0
0	0	0	0	50	-28
0	0	0	0	-28	38

Stiffness Tensor Cij (GPa)
58	-18	23	-28	0	0
-18	58	23	28	0	0
23	23	86	0	0	0
-28	28	0	50	0	0
0	0	0	0	50	-28
0	0	0	0	-28	38

material

VF3

ID:

mp-559931

DOI:

10.17188/1271151

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Crossing Type

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (F)

MP2020 GGA/GGA+U mixing correction (V)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

VF₃

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

Stiffness Tensor Cij (GPa)
58	-18	23	-28	0	0
-18	58	23	28	0	0
23	23	86	0	0	0
-28	28	0	50	0	0
0	0	0	0	50	-28
0	0	0	0	-28	38