material

SrAl2O4

ID:

mp-5492

DOI:

10.17188/1267372


Tags: Strontium dialuminate - HT 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
-3.469 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.006 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
3.43 g/cm3

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

Decomposes To
SrAl2O4
Band Gap
4.056 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
P63 [173]
Hall
P 6c
Point Group
6
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
PbS (mp-21276) <1 1 0> <1 0 0> 0.001 153.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 210.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 210.5
Au (mp-81) <1 1 1> <0 0 1> 0.002 210.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.003 280.7
Ag (mp-124) <1 1 1> <0 0 1> 0.004 210.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.010 70.2
C (mp-48) <1 1 0> <1 1 0> 0.018 132.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.019 280.7
AlN (mp-661) <0 0 1> <0 0 1> 0.022 210.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.026 229.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.040 306.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.041 210.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.045 70.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.049 210.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.050 70.2
GaN (mp-804) <0 0 1> <0 0 1> 0.054 280.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.057 280.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.067 207.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.070 280.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.078 306.1
Ni (mp-23) <1 1 1> <0 0 1> 0.079 280.7
CdS (mp-672) <1 0 1> <1 1 0> 0.098 132.5
InP (mp-20351) <1 1 0> <1 0 0> 0.104 153.0
Si (mp-149) <1 1 1> <0 0 1> 0.119 210.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.126 210.5
CdS (mp-672) <1 0 0> <1 0 0> 0.133 229.6
Cu (mp-30) <1 1 0> <0 0 1> 0.134 280.7
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.142 265.1
GaN (mp-804) <1 1 0> <1 1 0> 0.152 265.1
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.153 265.1
Cu (mp-30) <1 1 1> <1 0 0> 0.154 229.6
C (mp-48) <1 1 1> <1 1 0> 0.164 132.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.233 306.1
C (mp-48) <1 0 1> <1 0 0> 0.241 306.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.243 280.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.251 70.2
Ni (mp-23) <1 0 0> <1 0 1> 0.263 207.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.288 229.6
BN (mp-984) <1 1 0> <1 1 0> 0.301 132.5
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.301 132.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.302 229.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.317 70.2
Mg (mp-153) <1 0 1> <1 0 1> 0.323 207.6
Mg (mp-153) <1 1 0> <1 1 0> 0.358 265.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.359 280.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.369 265.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.382 153.0
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.399 280.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.408 265.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 70 40 -0 0 0
70 150 40 -0 -0 0
40 40 123 0 0 0
0 0 0 40 0 0
-0 -0 0 0 40 -0
0 0 0 -0 -0 40
Compliance Tensor Sij (10-12Pa-1)
8.8 -3.7 -1.7 0 0 0
-3.7 8.8 -1.7 0 0 0
-1.7 -1.7 9.3 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 25.1
Shear Modulus GV
42 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.28

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaGaSiO4 (mp-560632) 0.3086 0.000 4
NaZnAsO4 (mp-6566) 0.5739 0.003 4
BaZnSiO4 (mp-561305) 0.5857 0.011 4
NaSiBO4 (mp-554947) 0.4716 0.008 4
BaMgSiO4 (mp-560186) 0.6157 0.017 4
Co(GeO3)2 (mvc-8371) 0.6974 0.167 3
Sn(GeO3)2 (mvc-8086) 0.7031 0.043 3
La2(SiO3)3 (mp-756888) 0.6724 0.035 3
Fe3(P2O7)2 (mp-540486) 0.7028 0.040 3
CaAl2O4 (mp-559390) 0.3705 0.009 3
CaTi2Be3(SiO4)3 (mvc-10776) 0.5600 0.157 5
MgTi2Be3(SiO4)3 (mvc-10530) 0.6137 0.203 5
SrMgP3N5O2 (mp-1020629) 0.7089 0.000 5
Cs2Sr2Li3B3(PO4)6 (mp-1019609) 0.7339 0.000 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O Al Sr_sv
Final Energy/Atom
-7.1995 eV
Corrected Energy
-319.2340 eV
-319.2340 eV = -302.3791 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160298
  • 160299
  • 153164

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)