material

FeBO3

ID:

mp-853247

DOI:

10.17188/1309116


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
FM
Formation Energy / Atom
-2.271 eV

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

Energy Above Hull / Atom
0.092 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
0.606 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
329 137 68 -0 0 1
137 328 68 -0 0 -0
68 68 238 -0 0 0
-0 -0 -0 10 -0 0
0 0 0 -0 10 -0
1 -0 0 0 -0 96
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.4 -0.7 0 -0.1 -0.1
-1.4 3.8 -0.7 0.1 0 0
-0.7 -0.7 4.6 0 -0.1 0
0 0.1 0 96.6 0.5 -0.1
-0.1 0 -0.1 0.5 97.2 0.1
-0.1 0 0 -0.1 0.1 10.4
Shear Modulus GV
65 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
9.58
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
39
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv B O
Final Energy/Atom
-7.2922 eV
Corrected Energy
-82.6021 eV
-82.6021 eV = -72.9224 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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User remarks:
  • supplementary compounds from MIT matgen database

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)