mp-10694: ScF3 (cubic, Pm-3m, 221)

material

ScF₃

ID:

mp-10694

DOI:

10.17188/1187296

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

Tags: Scandium fluoride Scandium trifluoride

Material Details

Final Magnetic Moment 0.000 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 NM
Formation Energy / Atom -4.320 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 2.51 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 6.110 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 Pm3m [221]
Hall -P 4 2 3
Point Group m3m
Crystal System cubic

Electronic Structure

Topological data for ICSD ID 77071 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States

Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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:

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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]
GaSb (mp-1156)	<1 1 1>	<1 1 1>	0.000	200.8
WS₂ (mp-224)	<0 0 1>	<1 1 1>	0.001	114.7
MoS₂ (mp-1434)	<0 0 1>	<1 1 1>	0.001	114.7
CdSe (mp-2691)	<1 1 1>	<1 1 1>	0.001	200.8
GaP (mp-2490)	<1 1 0>	<1 1 0>	0.001	257.6
GaAs (mp-2534)	<1 1 0>	<1 1 0>	0.002	46.8
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.002	33.1
CaF₂ (mp-2741)	<1 1 0>	<1 1 0>	0.002	257.6
MoSe₂ (mp-1634)	<0 0 1>	<1 1 1>	0.003	28.7
WSe₂ (mp-1821)	<0 0 1>	<1 1 1>	0.003	28.7
Ge (mp-32)	<1 1 0>	<1 1 0>	0.004	46.8
Ge (mp-32)	<1 0 0>	<1 0 0>	0.005	33.1
CeO₂ (mp-20194)	<1 0 0>	<1 0 0>	0.005	149.1
PbSe (mp-2201)	<1 1 1>	<1 1 1>	0.006	200.8
Si (mp-149)	<1 0 0>	<1 0 0>	0.007	149.1
InSb (mp-20012)	<1 1 0>	<1 1 0>	0.007	187.4
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.011	46.8
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.013	33.1
CdTe (mp-406)	<1 1 0>	<1 1 0>	0.013	187.4
Mg (mp-153)	<0 0 1>	<1 1 1>	0.015	114.7
WSe₂ (mp-1821)	<1 0 1>	<1 1 0>	0.018	304.5
LiF (mp-1138)	<1 1 1>	<1 1 1>	0.023	28.7
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.025	23.4
NdGaO₃ (mp-3196)	<0 1 0>	<1 1 0>	0.026	257.6
CdS (mp-672)	<1 0 1>	<1 1 0>	0.027	164.0
MgAl₂O₄ (mp-3536)	<1 1 1>	<1 1 1>	0.030	114.7
LiF (mp-1138)	<1 0 0>	<1 0 0>	0.030	16.6
CdS (mp-672)	<0 0 1>	<1 1 1>	0.031	200.8
DyScO₃ (mp-31120)	<0 0 1>	<1 1 0>	0.032	93.7
MgAl₂O₄ (mp-3536)	<1 1 0>	<1 1 0>	0.032	93.7
MgAl₂O₄ (mp-3536)	<1 0 0>	<1 0 0>	0.040	66.2
Ni (mp-23)	<1 1 1>	<1 1 1>	0.043	86.1
MoSe₂ (mp-1634)	<1 1 0>	<1 0 0>	0.045	265.0
Ni (mp-23)	<1 1 0>	<1 1 0>	0.046	70.3
TeO₂ (mp-2125)	<1 0 0>	<1 1 0>	0.047	70.3
LiAlO₂ (mp-3427)	<1 1 1>	<1 0 0>	0.047	215.3
ZnTe (mp-2176)	<1 1 1>	<1 1 1>	0.051	200.8
NdGaO₃ (mp-3196)	<0 1 1>	<1 0 0>	0.054	314.7
InAs (mp-20305)	<1 1 1>	<1 1 1>	0.063	200.8
SiO₂ (mp-6930)	<1 1 1>	<1 1 0>	0.071	210.8
WSe₂ (mp-1821)	<1 0 0>	<1 1 0>	0.092	304.5
MoSe₂ (mp-1634)	<1 0 0>	<1 1 0>	0.096	304.5
TiO₂ (mp-2657)	<1 0 1>	<1 1 0>	0.096	234.2
TbScO₃ (mp-31119)	<0 0 1>	<1 1 0>	0.097	93.7
KCl (mp-23193)	<1 0 0>	<1 0 0>	0.097	82.8
MgF₂ (mp-1249)	<1 1 0>	<1 1 0>	0.099	187.4
SiO₂ (mp-6930)	<0 0 1>	<1 1 1>	0.102	86.1
LaF₃ (mp-905)	<1 0 1>	<1 0 0>	0.109	281.5
Cu (mp-30)	<1 0 0>	<1 0 0>	0.109	66.2
GaN (mp-804)	<0 0 1>	<1 1 1>	0.112	114.7

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
233	17	17	0	0	0
17	233	17	0	0	0
17	17	233	0	0	0
0	0	0	18	0	0
0	0	0	0	18	0
0	0	0	0	0	18

Compliance Tensor Sij (10^-12Pa^-1)
4.3	-0.3	-0.3	0	0	0
-0.3	4.3	-0.3	0	0	0
-0.3	-0.3	4.3	0	0	0
0	0	0	55.3	0	0
0	0	0	0	55.3	0
0	0	0	0	0	55.3

Shear Modulus G_V 54 GPa	Bulk Modulus K_V 89 GPa
Shear Modulus G_R 27 GPa	Bulk Modulus K_R 89 GPa
Shear Modulus G_VRH 41 GPa	Bulk Modulus K_VRH 89 GPa
Elastic Anisotropy 4.97	Poisson's Ratio 0.30

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
2.26	0.00	0.00
0.00	2.26	0.00
0.00	0.00	2.26

Dielectric Tensor ε_ij (total)
8.38	0.00	0.00
0.00	8.38	0.00
0.00	0.00	8.38

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

2.26

Polycrystalline dielectric constant ε_poly
(total)

8.38

Refractive Index n

1.50

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
ZrZnF₆ (mp-1025509)	0.0059	0.000	3
ZrFeF₆ (mp-608332)	0.0056	0.276	3
ZrCoF₆ (mp-555491)	0.0027	0.116	3
ZrTiF₆ (mp-16548)	0.0205	0.019	3
ZrFeF₆ (mp-554971)	0.0056	0.276	3
CoAg₃(CN)₆ (mp-6573)	0.6771	0.236	4
CdPd(CN)₆ (mp-606650)	0.6133	0.368	4
FeAg₃(CN)₆ (mp-568663)	0.7024	0.307	4
TaF₃ (mp-8338)	0.0000	0.498	2
UO₃ (mp-375)	0.0000	0.000	2
C₃N (mp-1014214)	0.0000	4.412	2
Pd₃N (mp-999294)	0.0000	0.362	2
NbF₃ (mp-1795)	0.0000	0.246	2

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	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Sc_sv F	Final Energy/Atom -6.9687 eV
Corrected Energy -29.2606 eV How do we arrive at this value? Uncorrected energy = -27.8746 eV Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV Corrected energy = -29.2606 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

194249
194273
194248
194250
261089
261088
261093
261069
261081
261091
261085
261092
261083
261086
261079
261084
261070
261071
77071
30215
261068
261074
261075
261082
261087
261094
261076
261072
261077
261090
261067
261078
261080
261095
261073

Submitted by

Materials Project

User remarks:

Scandium trifluoride

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)

material

ScF3

ID:

mp-10694

DOI:

10.17188/1187296

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

Band Structure and Density of States

Vibrational Properties

Phonon dispersion

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)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

ScF₃

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)