material

SrPt5

ID:

mp-570832

DOI:

10.17188/1275932


Tags: Platinum strontium (5/1)

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
Non-magnetic
Formation Energy / Atom
-0.540 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
15.32 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 193.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 193.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.006 314.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.008 193.5
Mg (mp-153) <1 1 1> <1 0 0> 0.009 121.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.010 121.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.014 217.7
Mg (mp-153) <0 0 1> <0 0 1> 0.023 26.2
InP (mp-20351) <1 1 1> <0 0 1> 0.024 183.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.028 78.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.043 249.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.048 121.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.053 183.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.054 96.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.054 183.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.057 169.3
Si (mp-149) <1 1 0> <1 0 0> 0.057 169.3
ZnO (mp-2133) <1 1 1> <1 0 1> 0.062 285.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.064 314.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.068 346.0
TiO2 (mp-390) <1 0 1> <1 1 1> 0.068 197.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.074 183.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.075 178.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.083 26.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.084 217.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.084 26.2
BN (mp-984) <0 0 1> <0 0 1> 0.088 104.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.089 52.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.092 96.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.094 217.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.097 217.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.097 125.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.101 145.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.123 241.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.124 183.5
C (mp-66) <1 1 1> <1 0 0> 0.134 241.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.134 314.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.140 290.3
Si (mp-149) <1 0 0> <1 0 0> 0.140 121.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.141 217.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.152 121.0
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.158 148.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.160 193.5
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.160 335.2
Au (mp-81) <1 0 0> <1 1 1> 0.160 296.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.171 247.1
GaN (mp-804) <1 1 1> <1 0 0> 0.189 121.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.191 193.5
InAs (mp-20305) <1 1 1> <1 1 0> 0.191 335.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 104 117 0 0 0
104 231 117 0 0 0
117 117 328 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
5.9 -2 -1.4 0 0 0
-2 5.9 -1.4 0 0 0
-1.4 -1.4 4.1 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 15.7
Shear Modulus GV
70 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Pt
Final Energy/Atom
-5.8665 eV
Corrected Energy
-35.1989 eV
-35.1989 eV = -35.1989 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105801

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)