material

SrAlGe

ID:

mp-13311

DOI:

10.17188/1189514


Tags: Strontium aluminium germanide (1/1/1)

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
-0.470 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
4.02 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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 ↑ ↓

  • 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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 210.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 210.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 210.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.010 210.9
Mg (mp-153) <0 0 1> <0 0 1> 0.014 113.6
Al (mp-134) <1 1 1> <0 0 1> 0.015 113.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.020 259.6
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.025 183.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.027 250.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.027 268.2
GaN (mp-804) <1 0 0> <1 0 0> 0.029 185.7
BN (mp-984) <1 1 1> <1 0 1> 0.032 236.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.035 210.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.040 210.9
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.041 206.3
Mg (mp-153) <1 0 0> <1 0 0> 0.042 185.7
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.043 314.0
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.043 144.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.043 194.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.047 64.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.048 113.6
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.051 268.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.051 113.6
Ni (mp-23) <1 1 0> <1 1 1> 0.051 157.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.052 113.6
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.053 250.1
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.053 353.2
Mg (mp-153) <1 1 1> <1 0 0> 0.062 330.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.067 206.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.067 64.9
BN (mp-984) <0 0 1> <0 0 1> 0.071 16.2
GaN (mp-804) <1 1 0> <1 1 1> 0.074 117.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.076 309.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.076 308.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.080 194.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.081 210.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.082 194.7
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.084 183.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.094 308.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.096 259.6
SiC (mp-11714) <1 0 1> <1 1 1> 0.099 353.2
BN (mp-984) <1 0 1> <1 1 0> 0.101 142.9
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.104 210.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.104 259.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.107 243.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.108 165.0
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.110 178.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.112 103.2
GaN (mp-804) <1 1 1> <1 0 1> 0.114 183.7
AlN (mp-661) <1 0 0> <1 1 0> 0.115 142.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 40 19 0 0 0
40 113 19 0 0 0
19 19 63 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
10.4 -3.3 -2.1 0 0 0
-3.3 10.4 -2.1 0 0 0
-2.1 -2.1 17 0 0 0
0 0 0 29.2 0 0
0 0 0 0 29.2 0
0 0 0 0 0 27.4
Shear Modulus GV
35 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Ge_d Sr_sv
Final Energy/Atom
-3.8220 eV
Corrected Energy
-11.4661 eV
-11.4661 eV = -11.4661 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 166379
  • 418391

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)