material

SrAlSiH

ID:

mp-570485

DOI:

10.17188/1275732


Tags: Strontium aluminium silicide hydride (1/1/1/1) High pressure experimental phase

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
-0.472 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
3.10 g/cm3

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

Decomposes To
Stable
Band Gap
0.634 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 [156]
Hall
P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 201.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 201.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 62.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.009 62.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.009 201.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.013 273.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 108.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.018 309.8
Ni (mp-23) <1 1 0> <1 0 0> 0.019 105.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.019 294.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.020 108.4
WS2 (mp-224) <1 0 1> <1 1 1> 0.023 276.7
Ni (mp-23) <1 0 0> <1 0 0> 0.024 147.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.028 108.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.029 62.0
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.033 197.7
InP (mp-20351) <1 1 1> <0 0 1> 0.036 62.0
SiC (mp-7631) <1 0 1> <1 0 1> 0.037 287.0
Mg (mp-153) <0 0 1> <0 0 1> 0.037 62.0
Mg (mp-153) <1 1 0> <0 0 1> 0.041 232.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.051 325.3
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.059 208.8
CdS (mp-672) <0 0 1> <0 0 1> 0.063 15.5
C (mp-66) <1 1 1> <0 0 1> 0.065 201.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.067 273.0
GaN (mp-804) <1 1 1> <1 1 0> 0.068 181.8
TePb (mp-19717) <1 0 0> <1 1 0> 0.070 218.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.076 185.9
GaN (mp-804) <0 0 1> <0 0 1> 0.078 62.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.078 201.4
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.079 118.6
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.080 109.1
Si (mp-149) <1 0 0> <1 1 1> 0.080 118.6
Cu (mp-30) <1 1 1> <0 0 1> 0.082 201.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.092 201.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.093 309.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.097 108.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.098 197.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.099 273.0
AlN (mp-661) <1 0 1> <0 0 1> 0.101 232.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.104 315.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.106 325.3
BN (mp-984) <0 0 1> <1 1 0> 0.106 109.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.107 201.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.108 309.8
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.109 273.0
CdTe (mp-406) <1 0 0> <1 1 0> 0.111 218.2
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.113 182.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.119 92.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.120 294.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 40 22 -14 0 0
40 140 22 14 0 0
22 22 62 0 0 0
-14 14 0 39 0 0
0 0 0 0 39 -14
0 0 0 0 -14 50
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.5 -2.1 4 0 0
-2.5 8.6 -2.1 -4 0 0
-2.1 -2.1 17.6 0 0 0
4 -4 0 28.5 0 0
0 0 0 0 28.5 8
0 0 0 0 8 22.1
Shear Modulus GV
43 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.19

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.00000 0.04553 -0.19596
-0.19596 0.19596 0.00000 0.04553 -0.00000 0.00000
0.04553 0.04553 0.66826 0.00000 0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.67135 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
14.11 -0.00 0.00
-0.00 14.11 0.00
0.00 0.00 11.49
Dielectric Tensor εij (total)
19.60 -0.00 0.00
-0.00 19.60 0.00
0.00 0.00 19.85
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.37
Polycrystalline dielectric constant εpoly
(total)
4.37
Refractive Index n
2.09
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3CoO3 (mp-776263) 0.6775 0.057 3
Rb4SnO3 (mp-769368) 0.6692 0.001 3
LiBH (mp-23694) 0.6792 0.074 3
Cs3GaO3 (mp-772181) 0.7014 0.042 3
Ag2SO3 (mp-30982) 0.5403 0.060 3
SrAlGeH (mp-980057) 0.0717 0.000 4
SrGaSiH (mp-979137) 0.0750 0.000 4
SrGaGeH (mp-978847) 0.0860 0.000 4
CaGaSiH (mp-1018090) 0.1444 0.032 4
BaGaGeH (mp-1018095) 0.1555 0.000 4
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
None
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Al Si H
Final Energy/Atom
-3.9968 eV
Corrected Energy
-15.9872 eV
-15.9872 eV = -15.9872 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162868
Submitted by
User remarks:
  • Strontium aluminium silicide hydride (1/1/1/1)
  • High pressure experimental phase

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)