material

AlF3

ID:

mp-468

DOI:

10.17188/1208335


Tags: Aluminium fluoride Aluminium trifluoride

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
Unknown
Formation Energy / Atom
-3.891 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
3.02 g/cm3

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

Decomposes To
Stable
Band Gap
7.601 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 197.5
AlN (mp-661) <0 0 1> <0 0 1> 0.001 263.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 197.5
BN (mp-984) <0 0 1> <0 0 1> 0.002 21.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 65.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 65.8
BN (mp-984) <1 0 1> <0 0 1> 0.004 241.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 21.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 65.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 87.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.006 285.3
C (mp-66) <1 0 0> <0 0 1> 0.007 241.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.007 285.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 21.9
C (mp-66) <1 1 1> <0 0 1> 0.010 21.9
CdS (mp-672) <0 0 1> <0 0 1> 0.011 197.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.015 285.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.018 153.6
Si (mp-149) <1 1 1> <0 0 1> 0.019 153.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.021 373.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.021 285.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.023 263.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.025 263.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.026 87.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.029 153.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.034 65.8
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.043 224.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.044 65.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.047 197.5
BN (mp-984) <1 0 0> <0 0 1> 0.049 153.6
AlN (mp-661) <1 0 0> <1 0 0> 0.050 63.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.053 65.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.054 65.8
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.057 153.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.058 65.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.059 87.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.060 351.2
Au (mp-81) <1 0 0> <1 0 0> 0.063 317.6
AlN (mp-661) <1 0 1> <0 0 1> 0.076 373.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.079 373.1
Ag (mp-124) <1 1 1> <0 0 1> 0.088 87.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.093 153.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.095 153.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.098 153.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.100 254.1
Ag (mp-124) <1 1 0> <1 1 0> 0.102 220.0
GaN (mp-804) <0 0 1> <0 0 1> 0.105 285.3
Au (mp-81) <1 1 0> <1 1 0> 0.106 220.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.111 285.3
GaN (mp-804) <1 0 1> <1 0 0> 0.112 190.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 -33 30 -27 -0 0
-33 115 30 27 0 0
30 30 167 -0 -0 0
-27 27 -0 72 0 0
-0 0 -0 0 72 -27
0 0 0 0 -27 74
Compliance Tensor Sij (10-12Pa-1)
11 3.1 -2.5 3 0 0
3.1 11 -2.5 -3 0 0
-2.5 -2.5 6.9 0 0 0
3 -3 0 16.2 0 0
0 0 0 0 16.2 6
0 0 0 0 6 15.7
Shear Modulus GV
68 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
1.33
Poisson's Ratio
0.03

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.94 0.00 0.00
0.00 1.94 0.00
0.00 0.00 1.94
Dielectric Tensor εij (total)
4.97 0.02 0.06
0.02 4.95 0.04
0.06 0.04 5.06
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.94
Polycrystalline dielectric constant εpoly
(total)
4.99
Refractive Index n
1.39
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: F Al
Final Energy/Atom
-5.8930 eV
Corrected Energy
-47.1440 eV
-47.1440 eV = -47.1440 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 38305
  • 36034
  • 30274
  • 68826

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)