material

Al(FeB)2

ID:

mp-3805

DOI:

10.17188/1207460


Tags: Aluminium iron boride (1/2/2) Iron aluminium boride (2/1/2)

Material Details

Final Magnetic Moment
2.753 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
-0.394 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
5.79 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
Cmmm [65]
Hall
-C 2 2
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]
CdS (mp-672) <1 1 1> <0 1 0> 0.000 208.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.004 220.7
WS2 (mp-224) <1 1 1> <1 0 1> 0.014 315.0
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.018 308.8
GaAs (mp-2534) <1 1 0> <0 1 0> 0.021 233.7
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.027 166.9
SiC (mp-7631) <1 0 0> <0 1 0> 0.028 233.7
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.029 260.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.029 233.7
Ge (mp-32) <1 1 0> <0 1 0> 0.030 233.7
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.032 166.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.045 157.6
LiF (mp-1138) <1 1 0> <0 1 0> 0.063 116.9
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.064 233.7
AlN (mp-661) <1 0 1> <1 0 0> 0.065 126.1
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.071 292.1
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.079 315.0
Mg (mp-153) <1 1 1> <0 1 0> 0.080 242.1
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.085 141.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.104 65.2
GaP (mp-2490) <1 0 0> <0 1 0> 0.109 242.1
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.110 208.7
InP (mp-20351) <1 0 0> <0 1 0> 0.112 141.9
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.112 166.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.114 220.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.116 242.1
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.121 141.9
LaF3 (mp-905) <1 0 1> <0 1 0> 0.121 141.9
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.129 242.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.130 94.6
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.136 225.4
LaF3 (mp-905) <1 0 0> <0 1 0> 0.136 108.5
LiF (mp-1138) <1 0 0> <1 0 1> 0.136 135.0
PbS (mp-21276) <1 1 1> <0 1 0> 0.139 125.2
ZnO (mp-2133) <1 1 0> <0 1 0> 0.142 150.2
Ge (mp-32) <1 0 0> <0 1 0> 0.148 33.4
Al (mp-134) <1 1 0> <0 1 0> 0.152 116.9
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.156 292.1
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.157 275.4
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.164 225.4
Au (mp-81) <1 1 1> <0 1 0> 0.166 150.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.177 308.8
CdTe (mp-406) <1 0 0> <0 1 0> 0.178 217.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.196 217.0
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.200 175.3
GaAs (mp-2534) <1 0 0> <0 1 0> 0.205 33.4
Cu (mp-30) <1 0 0> <1 0 0> 0.207 157.6
MgAl2O4 (mp-3536) <1 1 1> <1 1 0> 0.214 228.3
WS2 (mp-224) <0 0 1> <0 1 0> 0.216 125.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.216 125.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
424 149 113 0 0 0
149 370 126 0 0 0
113 126 287 0 0 0
0 0 0 129 0 0
0 0 0 0 166 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.9 -0.7 0 0 0
-0.9 3.5 -1.2 0 0 0
-0.7 -1.2 4.3 0 0 0
0 0 0 7.7 0 0
0 0 0 0 6 0
0 0 0 0 0 7.7
Shear Modulus GV
131 GPa
Bulk Modulus KV
206 GPa
Shear Modulus GR
127 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
129 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: B Al Fe_pv
Final Energy/Atom
-7.1995 eV
Corrected Energy
-35.9974 eV
-35.9974 eV = -35.9974 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20322
  • 23205

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)