material

BaTiF6

ID:

mp-8291

DOI:

10.17188/1308020


Tags: High pressure experimental phase Barium hexafluorotitanate

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
Non-magnetic
Formation Energy / Atom
-3.997 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
4.12 g/cm3

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

Decomposes To
Stable
Band Gap
4.316 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
R3m [166]
Hall
-R 3 2"
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 ↑ ↓

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:
  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.000 49.2
C (mp-48) <0 0 1> <0 0 1> 0.000 147.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 344.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 344.2
Mg (mp-153) <0 0 1> <0 0 1> 0.008 344.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.009 196.7
Al (mp-134) <1 1 1> <0 0 1> 0.009 196.7
LaF3 (mp-905) <1 1 0> <1 0 0> 0.011 277.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.013 221.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.021 344.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.028 344.2
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.029 288.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.033 277.1
Ni (mp-23) <1 1 1> <0 0 1> 0.036 147.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.037 196.7
C (mp-66) <1 1 1> <0 0 1> 0.045 196.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.045 277.1
CdS (mp-672) <0 0 1> <0 0 1> 0.046 196.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.047 277.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.048 332.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.048 332.5
TiO2 (mp-390) <1 0 0> <1 0 1> 0.049 74.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.056 344.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.061 245.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.061 166.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.069 296.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.073 147.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.075 344.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.078 55.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.078 245.9
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.082 288.0
GaN (mp-804) <1 0 1> <0 0 1> 0.084 245.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.087 245.9
GaN (mp-804) <0 0 1> <1 1 0> 0.088 288.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.089 192.0
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.092 296.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.092 55.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.094 221.7
Cu (mp-30) <1 0 0> <1 0 0> 0.095 221.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.098 221.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.099 344.2
LaF3 (mp-905) <0 0 1> <1 0 0> 0.100 277.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.100 288.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.101 288.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.104 221.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.108 196.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.108 288.0
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 0.115 215.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.116 55.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.121 96.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 37 26 0 0 0
37 81 26 -0 -0 0
26 26 98 0 -0 0
0 -0 0 16 0 -0
0 -0 -0 0 16 0
0 0 0 -0 0 22
Compliance Tensor Sij (10-12Pa-1)
16.1 -6.6 -2.5 -0.7 0 0
-6.6 16.1 -2.5 0.7 0 0
-2.5 -2.5 11.5 0 0 0
-0.7 0.7 0 61 0 0
0 0 0 0 61 -1.4
0 0 0 0 -1.4 45.3
Shear Modulus GV
22 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KAuF6 (mp-12442) 0.2122 0.000 3
BaGeF6 (mp-14006) 0.1671 0.000 3
SrCrF6 (mp-554332) 0.1836 0.000 3
BaCrF6 (mp-559246) 0.0908 0.000 3
BaRhF6 (mp-7660) 0.2451 0.000 3
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: F Ti_pv Ba_sv
Final Energy/Atom
-6.2901 eV
Corrected Energy
-50.3205 eV
-50.3205 eV = -50.3205 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33789
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium hexafluorotitanate

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)