material

FeBO3

ID:

mp-19097

DOI:

10.17188/1193918


Tags: Iron(III) borate

Material Details

Final Magnetic Moment
10.000 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
-2.363 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
4.08 g/cm3

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

Decomposes To
Stable
Band Gap
1.699 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 76.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 133.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 76.0
Au (mp-81) <1 1 1> <0 0 1> 0.002 361.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 57.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 76.0
BN (mp-984) <1 1 1> <1 1 0> 0.009 238.8
Ag (mp-124) <1 1 1> <0 0 1> 0.009 361.1
AlN (mp-661) <0 0 1> <0 0 1> 0.009 76.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.015 57.0
GaN (mp-804) <0 0 1> <0 0 1> 0.017 171.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.018 361.1
InP (mp-20351) <1 1 1> <0 0 1> 0.018 247.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.036 304.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.041 361.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.042 133.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.045 152.0
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.051 206.8
Ge (mp-32) <1 1 1> <0 0 1> 0.058 57.0
BN (mp-984) <0 0 1> <0 0 1> 0.062 171.0
C (mp-48) <0 0 1> <0 0 1> 0.062 133.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.065 190.0
Te2W (mp-22693) <0 1 0> <1 0 1> 0.070 214.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.070 68.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.072 76.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.075 304.1
AlN (mp-661) <1 0 1> <0 0 1> 0.077 323.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.083 247.1
Ge (mp-32) <1 0 0> <0 0 1> 0.103 361.1
SiC (mp-11714) <1 0 0> <1 0 1> 0.134 286.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.137 304.1
TePb (mp-19717) <1 1 0> <0 0 1> 0.147 304.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.158 228.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.160 304.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.175 95.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.183 57.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.187 275.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.191 152.0
CdS (mp-672) <1 0 1> <0 0 1> 0.196 228.0
Te2W (mp-22693) <0 0 1> <1 1 1> 0.206 241.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.226 76.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.230 304.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.233 57.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.237 304.1
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.246 214.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.248 137.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.249 57.0
GaN (mp-804) <1 1 1> <1 0 0> 0.261 275.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.268 323.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.275 342.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
367 135 99 22 0 0
135 367 99 -22 0 0
99 99 224 0 0 0
22 -22 0 79 0 0
0 0 0 0 79 22
0 0 0 0 22 116
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.1 -1.1 -1.3 0 0
-1.1 3.5 -1.1 1.3 0 0
-1.1 -1.1 5.4 0 0 0
-1.3 1.3 0 13.3 0 0
0 0 0 0 13.3 -2.6
0 0 0 0 -2.6 9.1
Shear Modulus GV
97 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: B O Fe_pv
Final Energy/Atom
-7.3845 eV
Corrected Energy
-83.5247 eV
-83.5247 eV = -73.8450 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34474

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)