material

SrAl2

ID:

mp-22318

DOI:

10.17188/1197550


Tags: Aluminum strontium (2/1)

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
-0.263 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
3.11 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
Imma [74]
Hall
-I 2b 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]
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.000 220.3
Au (mp-81) <1 0 0> <1 0 0> 0.005 313.8
C (mp-48) <1 1 1> <0 0 1> 0.007 304.9
GaN (mp-804) <1 0 0> <0 0 1> 0.017 152.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.019 343.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.020 313.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.023 251.0
Ag (mp-124) <1 0 0> <1 0 0> 0.025 313.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.026 62.8
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.026 190.6
Cu (mp-30) <1 1 1> <1 1 0> 0.028 294.0
Mg (mp-153) <0 0 1> <0 0 1> 0.029 304.9
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.032 266.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.038 62.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.047 228.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.054 251.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.060 228.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.061 313.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.067 62.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.079 62.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.080 190.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.080 294.0
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.081 162.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.083 266.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.088 313.8
Mg (mp-153) <1 0 0> <0 0 1> 0.089 152.5
Ag (mp-124) <1 1 0> <0 0 1> 0.092 266.8
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.093 220.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.096 188.3
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.109 190.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.112 62.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.113 313.8
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.121 324.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.126 220.3
InP (mp-20351) <1 0 0> <1 0 0> 0.134 313.8
GaN (mp-804) <1 1 1> <1 1 1> 0.134 248.4
Cu (mp-30) <1 0 0> <0 1 1> 0.135 270.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.138 248.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.138 248.4
C (mp-66) <1 0 0> <1 0 0> 0.139 62.8
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.140 146.8
C (mp-48) <1 1 0> <0 0 1> 0.142 266.8
CdS (mp-672) <0 0 1> <1 1 1> 0.144 248.4
Au (mp-81) <1 1 0> <0 0 1> 0.151 266.8
CsI (mp-614603) <1 1 0> <0 0 1> 0.153 266.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.154 294.0
SiC (mp-8062) <1 1 1> <1 1 0> 0.159 294.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.165 251.0
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.169 270.0
C (mp-48) <1 0 1> <1 0 1> 0.176 293.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 29 18 0 0 0
29 71 29 0 0 0
18 29 92 0 0 0
0 0 0 44 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
13.2 -5 -1 0 0 0
-5 18.1 -4.7 0 0 0
-1 -4.7 12.6 0 0 0
0 0 0 22.6 0 0
0 0 0 0 28.8 0
0 0 0 0 0 28.5
Shear Modulus GV
34 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Al Sr_sv
Final Energy/Atom
-3.3228 eV
Corrected Energy
-19.9368 eV
-19.9368 eV = -19.9368 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58166

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)