material

BaAl9Fe2

ID:

mp-16483

DOI:

10.17188/1191895


Tags: Aluminium barium iron (9/1/2)

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
Unknown
Formation Energy / Atom
-0.318 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
3.72 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.006 63.3
C (mp-48) <1 1 0> <1 1 1> 0.009 234.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.012 219.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.018 319.5
GaN (mp-804) <1 0 0> <1 0 0> 0.019 253.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.025 63.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.028 166.6
GaN (mp-804) <0 0 1> <0 0 1> 0.039 222.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.040 219.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.040 158.1
InP (mp-20351) <1 0 0> <1 0 0> 0.043 284.6
MgO (mp-1265) <1 1 1> <1 1 0> 0.043 219.1
Mg (mp-153) <1 0 0> <1 0 0> 0.044 253.0
Cu (mp-30) <1 1 1> <1 0 1> 0.049 319.5
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.049 219.1
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.053 284.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.062 55.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.063 253.0
C (mp-48) <0 0 1> <1 1 1> 0.068 312.0
GaN (mp-804) <1 1 0> <1 1 1> 0.073 234.0
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.073 219.1
Au (mp-81) <1 1 0> <1 1 0> 0.080 273.9
AlN (mp-661) <0 0 1> <1 1 1> 0.088 312.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.089 166.6
C (mp-66) <1 0 0> <1 0 0> 0.093 63.3
Te2W (mp-22693) <0 1 1> <1 1 1> 0.102 234.0
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.119 319.5
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.120 319.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.122 166.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.126 31.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.127 284.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.131 219.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.131 63.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.143 63.3
CdS (mp-672) <1 0 0> <1 1 1> 0.152 234.0
AlN (mp-661) <1 1 1> <1 0 0> 0.154 253.0
Ag (mp-124) <1 1 0> <1 1 0> 0.154 273.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.160 219.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.161 316.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.168 347.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.172 253.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.176 219.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.197 253.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.214 284.6
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.214 219.1
AlN (mp-661) <1 0 0> <0 0 1> 0.217 277.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.217 284.6
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.220 234.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.224 158.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.225 219.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 65 51 0 0 0
65 127 51 0 0 0
51 51 126 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
11.4 -4.8 -2.7 0 0 0
-4.8 11.4 -2.7 0 0 0
-2.7 -2.7 10.2 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 32.3
Shear Modulus GV
48 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv Ba_sv
Final Energy/Atom
-4.6994 eV
Corrected Energy
-56.3928 eV
-56.3928 eV = -56.3928 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57518

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)