material

Sr3(AlGe)2

ID:

mp-10671

DOI:

10.17188/1187277


Tags: Aluminum strontium germanide (2/3/2)

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
Unknown
Formation Energy / Atom
-0.511 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
3.83 g/cm3

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

Decomposes To
Stable
Band Gap
0.043 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic
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]
LiF (mp-1138) <1 0 0> <1 1 0> 0.002 250.6
C (mp-48) <1 1 1> <0 0 1> 0.023 269.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.025 144.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.027 269.0
GaSe (mp-1943) <1 0 0> <0 0 1> 0.030 269.0
LaF3 (mp-905) <1 0 1> <1 0 0> 0.033 283.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.036 269.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.038 331.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.048 269.0
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.049 144.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.056 310.4
Cu (mp-30) <1 1 1> <0 0 1> 0.061 269.0
C (mp-48) <1 1 0> <0 1 0> 0.063 164.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.065 103.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.066 186.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.080 331.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.082 144.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.083 269.0
CdS (mp-672) <0 0 1> <0 0 1> 0.113 62.1
InP (mp-20351) <1 0 0> <0 0 1> 0.114 248.3
C (mp-66) <1 1 1> <0 0 1> 0.115 269.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.120 186.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.130 269.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.130 269.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.131 289.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.131 269.0
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.132 206.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.144 269.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.151 310.4
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.156 269.0
AlN (mp-661) <1 1 1> <0 0 1> 0.158 144.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.161 269.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.161 82.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.161 206.9
C (mp-48) <0 0 1> <0 0 1> 0.167 20.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.176 269.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.178 269.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.181 186.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.182 82.8
Bi2Se3 (mp-541837) <1 0 1> <0 1 1> 0.183 255.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.185 144.8
Mg (mp-153) <1 0 0> <0 0 1> 0.186 269.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.189 248.3
KCl (mp-23193) <1 0 0> <1 1 0> 0.197 125.3
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.209 206.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.212 269.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.215 227.6
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.222 186.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.225 250.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.228 62.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 21 16 0 0 0
21 84 18 0 0 0
16 18 104 0 0 0
0 0 0 26 0 0
0 0 0 0 32 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
16 -3.7 -1.8 0 0 0
-3.7 13.3 -1.8 0 0 0
-1.8 -1.8 10.2 0 0 0
0 0 0 38 0 0
0 0 0 0 31 0
0 0 0 0 0 39.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Al Ge_d Sr_sv
Final Energy/Atom
-3.6241 eV
Corrected Energy
-25.3685 eV
-25.3685 eV = -25.3685 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52617

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)