material

Fe2B

ID:

mp-1915

DOI:

10.17188/1193974


Tags: Iron boride (2/1)

Material Details

Final Magnetic Moment
7.402 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
-0.313 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
7.50 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 128.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.004 205.0
C (mp-66) <1 0 0> <0 0 1> 0.005 25.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.009 128.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.009 233.8
GaSe (mp-1943) <1 1 0> <1 0 1> 0.014 233.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.025 230.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.026 179.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.027 85.7
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.028 272.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.036 321.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.043 278.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.048 42.8
GaSe (mp-1943) <0 0 1> <1 0 1> 0.054 100.2
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.059 167.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.060 128.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.066 158.7
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.071 151.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.073 230.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.086 257.1
GaSe (mp-1943) <1 1 1> <1 0 1> 0.092 233.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.095 128.5
MgO (mp-1265) <1 0 0> <1 1 0> 0.099 90.9
WS2 (mp-224) <1 0 0> <1 1 1> 0.099 317.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.100 212.1
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.102 100.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.111 128.1
Mg (mp-153) <1 0 0> <1 1 0> 0.128 151.5
Cu (mp-30) <1 1 1> <0 0 1> 0.133 179.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.139 128.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.146 257.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.151 90.9
NaCl (mp-22862) <1 1 0> <1 1 1> 0.152 317.4
PbS (mp-21276) <1 0 0> <1 1 0> 0.154 181.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.155 192.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.155 230.6
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.167 212.1
C (mp-66) <1 1 1> <0 0 1> 0.171 179.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.178 128.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.184 171.4
C (mp-66) <1 1 0> <1 0 0> 0.190 107.1
Mg (mp-153) <0 0 1> <1 0 1> 0.191 200.4
LaF3 (mp-905) <1 0 0> <1 1 1> 0.195 158.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.195 179.3
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.211 158.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.212 85.7
CdS (mp-672) <1 0 0> <1 0 0> 0.219 85.7
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.220 121.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.222 333.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.224 257.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
388 124 124 0 0 0
124 426 157 0 0 0
124 157 426 0 0 0
0 0 0 155 0 0
0 0 0 0 146 0
0 0 0 0 0 146
Compliance Tensor Sij (10-12Pa-1)
3 -0.6 -0.6 0 0 0
-0.6 2.8 -0.9 0 0 0
-0.6 -0.9 2.8 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.8 0
0 0 0 0 0 6.8
Shear Modulus GV
145 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
145 GPa
Bulk Modulus KR
227 GPa
Shear Modulus GVRH
145 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B Fe_pv
Final Energy/Atom
-8.1794 eV
Corrected Energy
-49.0763 eV
-49.0763 eV = -49.0763 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 391328
  • 391330
  • 42530
  • 30446
  • 613906
  • 613907
  • 160788
  • 160791

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)