material

BaF2

ID:

mp-1029

DOI:

10.17188/1186880


Tags: Frankdicksonite Barium difluoride Barium fluoride

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
-4.181 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
4.69 g/cm3

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

Decomposes To
Stable
Band Gap
6.619 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 273.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 273.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 355.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.000 157.9
C (mp-48) <0 0 1> <1 1 1> 0.002 68.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.003 68.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.004 273.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.004 68.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.009 197.4
Mg (mp-153) <0 0 1> <1 1 1> 0.010 273.5
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.011 205.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.012 315.8
Cu (mp-30) <1 1 1> <1 1 1> 0.015 68.4
Cu (mp-30) <1 1 0> <1 1 0> 0.015 55.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.024 315.8
Au (mp-81) <1 1 0> <1 1 0> 0.028 223.3
Au (mp-81) <1 0 0> <1 0 0> 0.028 157.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.031 273.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.032 279.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.035 355.3
GaN (mp-804) <0 0 1> <1 0 0> 0.037 315.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.037 205.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.037 167.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.039 355.3
Si (mp-149) <1 1 1> <1 1 1> 0.041 205.1
Si (mp-149) <1 1 0> <1 1 0> 0.041 167.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.043 335.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.045 355.3
InP (mp-20351) <1 0 0> <1 0 0> 0.050 315.8
C (mp-66) <1 0 0> <1 0 0> 0.053 315.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.062 223.3
Ni (mp-23) <1 1 0> <1 1 0> 0.066 335.0
Ni (mp-23) <1 1 1> <1 1 1> 0.069 273.5
Ni (mp-23) <1 0 0> <1 0 0> 0.070 157.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.072 197.4
Ag (mp-124) <1 1 0> <1 1 0> 0.072 223.3
Ag (mp-124) <1 0 0> <1 0 0> 0.073 157.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.082 79.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.084 223.3
LiF (mp-1138) <1 1 1> <1 1 1> 0.084 205.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.085 315.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.097 205.1
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.097 273.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.099 167.5
C (mp-48) <1 0 1> <1 1 0> 0.100 335.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.103 167.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.106 315.8
Te2W (mp-22693) <1 0 1> <1 0 0> 0.106 197.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.113 111.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.118 315.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 38 38 0 0 0
38 87 38 0 0 0
38 38 87 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
15.7 -4.8 -4.8 0 0 0
-4.8 15.7 -4.8 0 0 0
-4.8 -4.8 15.7 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Shear Modulus GV
24 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F Ba_sv
Final Energy/Atom
-5.7700 eV
Corrected Energy
-17.3099 eV
-17.3099 eV = -17.3099 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41649
  • 181246
  • 53980
  • 64717
  • 64718

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)