material

BaFeF4

ID:

mp-554451

DOI:

10.17188/1267907


Tags: High pressure experimental phase Barium tetrafluoroferrate(II) Barium iron fluoride

Material Details

Final Magnetic Moment
8.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-3.457 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.003 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
4.63 g/cm3

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

Decomposes To
FeF2 + BaF2
Band Gap
3.352 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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%)

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]
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.009 262.7
Ni (mp-23) <1 1 0> <0 0 1> 0.013 262.7
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.016 280.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.017 328.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.019 269.7
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.019 330.4
BN (mp-984) <1 0 1> <1 1 0> 0.031 280.3
C (mp-48) <0 0 1> <0 1 0> 0.032 127.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.034 89.9
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.034 152.5
Cu (mp-30) <1 1 0> <1 0 1> 0.035 111.3
Au (mp-81) <1 1 0> <1 0 1> 0.043 222.7
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.045 304.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.045 262.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.048 93.4
Te2W (mp-22693) <1 1 0> <1 0 1> 0.050 111.3
AlN (mp-661) <1 1 0> <0 0 1> 0.051 328.4
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.054 269.7
Mg (mp-153) <1 0 0> <0 1 0> 0.056 330.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.056 197.1
AlN (mp-661) <1 0 0> <0 1 0> 0.059 279.5
SiC (mp-11714) <1 0 1> <0 1 0> 0.061 228.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.064 304.9
MgO (mp-1265) <1 0 0> <0 1 0> 0.064 127.1
BN (mp-984) <0 0 1> <0 0 1> 0.066 65.7
InP (mp-20351) <1 0 0> <0 1 0> 0.068 177.9
AlN (mp-661) <0 0 1> <0 0 1> 0.070 262.7
Ag (mp-124) <1 1 0> <1 0 1> 0.070 222.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.072 262.7
PbS (mp-21276) <1 0 0> <0 1 0> 0.073 177.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.074 222.7
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.076 269.7
C (mp-48) <1 0 0> <1 1 1> 0.077 114.2
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.078 304.9
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.079 228.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.081 93.4
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.084 254.1
InAs (mp-20305) <1 1 1> <1 0 0> 0.086 269.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.089 93.4
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.089 203.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.092 269.7
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.095 281.7
Al (mp-134) <1 0 0> <0 1 0> 0.097 304.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.099 254.1
MgO (mp-1265) <1 1 0> <0 1 0> 0.103 25.4
CaCO3 (mp-3953) <1 1 1> <0 1 0> 0.105 152.5
Ag (mp-124) <1 1 1> <0 1 0> 0.105 177.9
PbS (mp-21276) <1 1 0> <0 1 0> 0.107 50.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.110 93.4
KCl (mp-23193) <1 1 0> <0 1 0> 0.110 228.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 35 50 0 0 0
35 69 35 0 0 0
50 35 127 0 0 0
0 0 0 22 0 0
0 0 0 0 30 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
29.3 -10.7 -8.6 0 0 0
-10.7 20.9 -1.6 0 0 0
-8.6 -1.6 11.7 0 0 0
0 0 0 45.3 0 0
0 0 0 0 33.8 0
0 0 0 0 0 58.6
Shear Modulus GV
23 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaFeF4 (mp-610958) 0.0783 0.003 3
BaZnF4 (mp-3881) 0.2261 0.000 3
BaMnF4 (mp-556850) 0.2471 0.004 3
BaMnF4 (mp-639845) 0.2612 0.004 3
SrMgF4 (mp-1095258) 0.3404 0.025 3
HfHg3(SeCl3)2 (mp-571445) 0.6794 0.000 4
ZrHg3(SeCl3)2 (mp-570520) 0.6872 0.000 4
LaCrFeO6 (mvc-9006) 0.6712 0.235 4
YAg(WO4)2 (mvc-586) 0.6780 0.033 4
LaCrNiO6 (mvc-10039) 0.5308 0.254 4
BiF5 (mvc-3518) 0.6864 0.003 2
SnF3 (mvc-14464) 0.6544 0.097 2
VF4 (mp-765239) 0.6951 0.056 2
VF4 (mp-765215) 0.7150 0.009 2
Sn3F8 (mp-1443) 0.6468 0.000 2
Rb2NaCr(CN)6 (mp-17509) 0.7110 0.154 5
K2IrCBr5O (mp-648833) 0.6907 0.210 5
Rb2NaMn(CN)6 (mp-505659) 0.7224 0.147 5
Rb2LiFe(CN)6 (mp-17241) 0.7054 0.155 5
AlH2PbO2F3 (mp-643387) 0.5372 0.000 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Ba_sv Fe_pv F
Final Energy/Atom
-5.6787 eV
Corrected Energy
-73.6104 eV
-73.6104 eV = -68.1444 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 65252
  • 82765
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium iron 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)