material

FeB

ID:

mp-20787

DOI:

10.17188/1195977


Tags: Iron boride (1/1) Iron(III) boride

Material Details

Final Magnetic Moment
4.603 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
-0.373 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
6.95 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
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 ↑ ↓

  • 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) <1 0 1> <1 0 0> 0.001 151.3
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.016 98.5
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.027 123.1
Mg (mp-153) <1 0 1> <0 0 1> 0.032 94.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.033 151.3
Te2W (mp-22693) <1 0 0> <0 0 1> 0.034 294.7
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.035 143.5
Au (mp-81) <1 1 1> <0 0 1> 0.044 212.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.045 82.5
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.046 158.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.055 237.8
GaN (mp-804) <1 0 0> <1 1 1> 0.062 117.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.063 43.2
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.074 214.9
GaP (mp-2490) <1 1 1> <0 1 1> 0.076 158.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.081 70.7
C (mp-48) <1 0 1> <1 1 0> 0.086 80.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.092 224.0
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.095 79.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.096 108.1
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.099 158.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.101 176.8
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.102 205.4
AlN (mp-661) <0 0 1> <1 1 0> 0.103 134.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.106 53.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.113 176.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.118 134.3
Ag (mp-124) <1 1 1> <0 0 1> 0.119 212.2
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.120 247.5
GaN (mp-804) <1 0 1> <0 0 1> 0.123 94.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.124 53.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.125 259.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.126 176.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.129 134.3
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.141 214.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.150 43.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.153 138.8
TiO2 (mp-390) <0 0 1> <0 1 0> 0.158 143.5
AlN (mp-661) <1 1 0> <1 1 0> 0.164 26.9
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.168 223.3
InAs (mp-20305) <1 0 0> <1 1 1> 0.181 264.0
Si (mp-149) <1 1 0> <0 1 0> 0.182 127.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.185 294.7
BN (mp-984) <1 0 1> <1 1 0> 0.186 80.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.186 127.6
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.187 205.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.188 151.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.204 23.6
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.207 264.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.228 188.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
514 196 215 0 0 0
196 391 250 0 0 0
215 250 434 0 0 0
0 0 0 194 0 0
0 0 0 0 206 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.8 -0.8 0 0 0
-0.8 4.3 -2.1 0 0 0
-0.8 -2.1 3.9 0 0 0
0 0 0 5.1 0 0
0 0 0 0 4.9 0
0 0 0 0 0 8.4
Shear Modulus GV
149 GPa
Bulk Modulus KV
296 GPa
Shear Modulus GR
133 GPa
Bulk Modulus KR
293 GPa
Shear Modulus GVRH
141 GPa
Bulk Modulus KVRH
294 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: B Fe_pv
Final Energy/Atom
-7.9428 eV
Corrected Energy
-63.5421 eV
-63.5421 eV = -63.5421 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 391329
  • 613890
  • 391331
  • 30449
  • 33577
  • 613895
  • 603820
  • 653902
  • 613905
  • 613875
  • 613908
  • 613879

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)