material

SrAsPt
ID:

mp-8456
DOI:

10.17188/1308114

Tags: High pressure experimental phase Strontium platinum arsenide (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
Non-magnetic
Formation Energy / Atom
-1.019 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
8.15 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
P63/mmc [194]
Hall
-P 6c 2c
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 304.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 304.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 304.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.002 352.3
Ni (mp-23) <1 1 0> <1 0 0> 0.002 156.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.005 195.7
Ni (mp-23) <1 1 1> <0 0 1> 0.005 64.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.011 112.2
GaN (mp-804) <1 0 0> <0 0 1> 0.016 336.5
Si (mp-149) <1 1 1> <0 0 1> 0.026 208.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.031 208.3
Ag (mp-124) <1 1 1> <0 0 1> 0.050 208.3
Al (mp-134) <1 1 1> <0 0 1> 0.051 112.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.056 256.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.062 208.3
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.067 209.0
TiO2 (mp-390) <1 1 0> <1 0 1> 0.073 211.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.081 160.3
Ni (mp-23) <1 0 0> <0 0 1> 0.081 256.4
BN (mp-984) <1 1 1> <1 0 1> 0.084 169.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.092 320.5
InP (mp-20351) <1 0 0> <1 0 1> 0.098 211.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.101 272.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.103 352.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.109 313.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.111 313.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.111 203.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.117 144.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.119 156.6
C (mp-48) <1 1 0> <1 0 1> 0.123 169.2
Mg (mp-153) <1 0 1> <1 1 1> 0.124 209.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.126 128.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.127 208.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.129 338.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.138 208.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.138 117.4
AlN (mp-661) <1 1 0> <0 0 1> 0.140 192.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.141 208.3
Au (mp-81) <1 1 1> <0 0 1> 0.144 208.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.147 274.0
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.147 139.3
C (mp-48) <0 0 1> <0 0 1> 0.154 16.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.154 135.6
Al (mp-134) <1 0 0> <1 0 1> 0.163 338.4
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.164 211.5
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.168 338.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.181 192.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.188 176.3
GaN (mp-804) <1 0 1> <1 1 1> 0.194 209.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.200 208.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
147 91 34 0 0 0
91 147 34 0 0 0
34 34 87 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
11.2 -6.5 -1.9 0 0 0
-6.5 11.2 -1.9 0 0 0
-1.9 -1.9 13 0 0 0
0 0 0 38.2 0 0
0 0 0 0 38.2 0
0 0 0 0 0 35.3
Shear Modulus GV
31 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrZnSi (mp-9556) 0.0522 0.000 3
BaCuAs (mp-9898) 0.0094 0.000 3
SrAsPd (mp-9743) 0.0522 0.000 3
BaZnSn (mp-31148) 0.0156 0.000 3
KTeAu (mp-3553) 0.0070 0.000 3
NbB2 (mp-450) 0.0547 0.005 2
TiB2 (mp-1145) 0.0185 0.000 2
CaSi2 (mp-12892) 0.0728 0.082 2
EuGa2 (mp-21168) 0.0798 0.029 2
EuSi2 (mp-19862) 0.0790 0.065 2
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: As Sr_sv Pt
Final Energy/Atom
-5.1526 eV
Corrected Energy
-30.9155 eV
-30.9155 eV = -30.9155 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 59187
Submitted by
User remarks:
  • High pressure experimental phase
  • Strontium platinum arsenide (1/1/1)

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)