material

Sr(AlH)2

ID:

mp-644229

DOI:

10.17188/1280410


Tags: Strontium aluminium deuteride (1/2/2)

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
Non-magnetic
Formation Energy / Atom
-0.356 eV

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

Energy Above Hull / Atom
0.028 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
2.84 g/cm3

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

Decomposes To
SrAl4 + Sr2AlH7
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 339.0
CsI (mp-614603) <1 0 0> <1 1 0> 0.000 185.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 124.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 124.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.003 231.9
AlN (mp-661) <0 0 1> <0 0 1> 0.004 160.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.005 339.0
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.005 185.1
BN (mp-984) <0 0 1> <0 0 1> 0.006 71.4
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.007 128.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.010 124.9
Mg (mp-153) <1 1 0> <1 1 1> 0.011 287.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.017 71.4
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.018 185.1
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.019 111.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.020 71.4
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.022 128.2
Ge (mp-32) <1 1 1> <0 0 1> 0.023 231.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.024 106.9
InSb (mp-20012) <1 0 0> <1 1 0> 0.027 222.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.028 285.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.030 306.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.030 250.6
Ni (mp-23) <1 0 0> <1 1 1> 0.031 328.7
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.031 149.6
CdTe (mp-406) <1 0 0> <1 1 0> 0.034 222.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.034 259.1
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.036 185.1
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.036 205.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.036 128.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.037 214.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.037 124.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.040 259.1
PbS (mp-21276) <1 0 0> <1 0 1> 0.041 361.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.044 213.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.050 361.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.053 222.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.056 231.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.056 106.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.058 71.4
Mg (mp-153) <1 0 0> <1 1 0> 0.058 148.1
TiO2 (mp-390) <1 1 1> <1 1 1> 0.069 164.4
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.072 128.2
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.073 205.5
C (mp-48) <0 0 1> <1 0 1> 0.075 83.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.076 231.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.084 231.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.084 164.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.084 128.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.084 185.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 28 18 -8 -0 0
28 115 18 8 0 0
18 18 49 0 0 0
-8 8 0 38 0 0
-0 0 0 0 38 -8
0 0 0 0 -8 44
Compliance Tensor Sij (10-12Pa-1)
9.8 -2.1 -2.9 2.4 0 0
-2.1 9.8 -2.9 -2.4 0 0
-2.9 -2.9 22.8 0 0 0
2.4 -2.4 0 27.3 0 0
0 0 0 0 27.3 4.7
0 0 0 0 4.7 23.7
Shear Modulus GV
38 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Al H
Final Energy/Atom
-3.4881 eV
Corrected Energy
-17.4407 eV
-17.4407 eV = -17.4407 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 90354

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)