material

SrAl2O4

ID:

mp-3094

DOI:

10.17188/1205280


Tags: Strontium dialuminium oxide Strontium dialuminate

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
-3.475 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
3.44 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.140 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
P21 [4]
Hall
P 2yb
Point Group
2
Crystal System
monoclinic

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]
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.003 279.0
C (mp-48) <0 0 1> <1 0 1> 0.005 275.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.014 232.5
GaN (mp-804) <1 1 0> <0 0 1> 0.016 232.5
TiO2 (mp-390) <1 1 0> <1 0 -1> 0.020 260.4
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.021 321.7
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.025 257.4
GaN (mp-804) <1 0 0> <0 0 1> 0.034 186.0
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.036 321.7
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.038 257.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.042 139.5
Ni (mp-23) <1 1 1> <0 0 1> 0.052 279.0
TiO2 (mp-390) <1 0 0> <0 1 1> 0.057 257.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.057 325.5
Mg (mp-153) <1 1 0> <0 0 1> 0.058 232.5
AlN (mp-661) <0 0 1> <1 1 0> 0.059 264.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.060 304.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.062 152.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.063 93.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.064 232.5
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.068 275.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.076 46.5
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.079 193.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.083 222.4
C (mp-48) <1 1 1> <1 0 0> 0.088 304.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.091 176.5
Al (mp-134) <1 0 0> <0 0 1> 0.096 325.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.096 325.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.098 232.5
Mg (mp-153) <1 0 1> <1 1 0> 0.100 264.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.105 325.5
InP (mp-20351) <1 1 0> <1 0 0> 0.111 152.4
CdSe (mp-2691) <1 1 0> <1 0 1> 0.115 275.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.117 139.5
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.118 195.1
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.119 311.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.122 232.5
CdWO4 (mp-19387) <1 1 1> <1 0 -1> 0.125 260.4
KTaO3 (mp-3614) <1 1 1> <1 1 -1> 0.127 195.1
SiC (mp-11714) <1 1 0> <1 0 1> 0.128 275.1
MgO (mp-1265) <1 1 1> <0 1 0> 0.130 311.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.137 275.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.139 139.5
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.142 321.7
AlN (mp-661) <1 1 1> <0 1 1> 0.143 257.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.146 46.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.156 279.0
Mg (mp-153) <1 0 0> <0 0 1> 0.158 186.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.165 139.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.166 264.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 39 53 0 -0 0
39 138 66 0 4 0
53 66 157 0 -7 0
0 0 0 40 0 -3
-0 4 -7 0 53 0
0 0 0 -3 0 46
Compliance Tensor Sij (10-12Pa-1)
9.1 -1.4 -2.5 0 -0.1 0
-1.4 9.4 -3.5 0 -1.1 0
-2.5 -3.5 8.7 0 1.3 0
0 0 0 24.8 0 1.4
-0.1 -1.1 1.3 0 19 0
0 0 0 1.4 0 21.7
Shear Modulus GV
46 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Al Sr_sv
Final Energy/Atom
-7.2055 eV
Corrected Energy
-212.9893 eV
-212.9893 eV = -201.7527 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 160296
  • 160297
  • 26466

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)