material

FeBO3

ID:

mp-849295


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
AFM
Formation Energy / Atom
-2.272 eV

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

Energy Above Hull / Atom
0.103 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
3.24 g/cm3

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

Decomposes To
FeBO3
Band Gap
0.513 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

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]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.008 86.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.008 86.4
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.009 94.8
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.012 266.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.013 86.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.013 259.2
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.020 190.0
BN (mp-984) <1 1 0> <1 0 1> 0.025 66.7
Mg (mp-153) <1 0 0> <0 1 0> 0.027 217.1
Ni (mp-23) <1 0 0> <0 1 0> 0.029 135.7
Mg (mp-153) <1 0 1> <0 1 0> 0.031 190.0
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.037 325.7
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.038 325.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.044 94.8
GaAs (mp-2534) <1 1 0> <0 1 0> 0.047 325.7
GaP (mp-2490) <1 1 0> <0 1 0> 0.049 298.6
GaN (mp-804) <1 0 0> <0 1 0> 0.052 217.1
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.053 266.9
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.055 298.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.055 142.1
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.057 122.8
ZnO (mp-2133) <1 0 1> <0 1 0> 0.058 298.6
AlN (mp-661) <1 0 0> <0 0 1> 0.071 172.8
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.074 325.7
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.078 298.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.079 47.4
Ge (mp-32) <1 1 0> <0 1 0> 0.084 325.7
AlN (mp-661) <0 0 1> <0 1 0> 0.086 162.9
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.087 352.9
Al (mp-134) <1 1 0> <0 1 0> 0.091 162.9
Si (mp-149) <1 1 0> <0 1 0> 0.091 298.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.092 94.8
InAs (mp-20305) <1 1 0> <0 0 1> 0.094 216.0
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.097 298.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.097 216.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.097 43.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.105 236.9
C (mp-48) <1 0 0> <1 0 1> 0.110 133.4
Si (mp-149) <1 0 0> <1 0 0> 0.112 236.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.113 325.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.115 302.4
Te2W (mp-22693) <0 1 0> <1 0 1> 0.116 266.9
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.121 144.0
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.122 325.7
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.126 298.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.131 129.6
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.134 135.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.137 302.4
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.138 352.9
Al (mp-134) <1 0 0> <0 0 1> 0.138 345.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuBO3 (mp-760461) 0.4118 0.029 3
LiMnF3 (mp-861582) 0.4138 0.093 3
LiVF3 (mp-765851) 0.4504 0.092 3
GdBO3 (mp-561949) 0.2943 0.144 3
MnCO3 (mp-1078473) 0.5184 0.030 3
TbFe3(BO3)4 (mp-565805) 0.5031 0.014 4
GdFe3(BO3)4 (mp-705265) 0.5064 0.009 4
GdFe3(BO3)4 (mp-585750) 0.5104 0.009 4
CeSc3(BO3)4 (mp-16097) 0.5112 0.000 4
TbFe3(BO3)4 (mp-19136) 0.5055 0.014 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv B O
Final Energy/Atom
-7.3030 eV
Corrected Energy
-165.4189 eV
-165.4189 eV = -146.0594 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)