material

BaAl9Ni2

ID:

mp-12549

DOI:

10.17188/1188973


Tags: Barium nickel aluminide (1/2/9)

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
-0.362 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
3.79 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
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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 164.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.003 158.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.003 219.0
InP (mp-20351) <1 0 0> <1 0 0> 0.005 284.5
MgO (mp-1265) <1 1 1> <1 1 0> 0.008 219.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.009 164.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 164.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.009 63.2
C (mp-48) <1 1 0> <1 1 1> 0.013 232.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.020 63.2
Cu (mp-30) <1 1 1> <1 0 1> 0.023 316.8
C (mp-48) <0 0 1> <0 0 1> 0.035 164.7
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.045 316.8
CdS (mp-672) <1 0 0> <1 1 1> 0.061 232.6
Mg (mp-153) <1 0 0> <1 0 0> 0.061 252.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.061 328.5
C (mp-66) <1 0 0> <1 0 0> 0.062 63.2
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.064 219.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.065 219.0
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.071 219.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.079 221.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.097 31.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.098 284.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.106 219.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.117 63.2
GaN (mp-804) <1 0 0> <1 0 0> 0.120 252.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.122 63.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.127 284.5
GaN (mp-804) <1 1 0> <1 1 1> 0.133 232.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.134 347.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.148 316.1
Au (mp-81) <1 1 0> <1 1 0> 0.166 273.8
Te2W (mp-22693) <0 1 1> <1 1 1> 0.169 232.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.182 158.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.185 347.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.189 252.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.191 284.5
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.208 284.5
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.219 232.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.228 158.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.228 252.9
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.232 316.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.232 158.1
GaN (mp-804) <1 0 1> <1 0 0> 0.233 347.7
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.235 219.0
Au (mp-81) <1 0 0> <1 0 0> 0.238 284.5
Ag (mp-124) <1 1 0> <1 1 0> 0.242 273.8
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.254 284.5
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.263 310.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.264 219.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 64 38 0 0 0
64 136 38 0 0 0
38 38 154 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
9.7 -4.2 -1.4 0 0 0
-4.2 9.7 -1.4 0 0 0
-1.4 -1.4 7.2 0 0 0
0 0 0 19.3 0 0
0 0 0 0 19.3 0
0 0 0 0 0 28
Shear Modulus GV
47 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.23
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 Ni_pv Ba_sv
Final Energy/Atom
-4.2965 eV
Corrected Energy
-51.5580 eV
-51.5580 eV = -51.5580 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107746

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)