material

Pt3W

ID:

mp-862798

DOI:

10.17188/1309628


Material Details

Final Magnetic Moment
0.001 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
-0.238 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.019 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
20.50 g/cm3

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

Decomposes To
Pt2W + Pt
Band Gap
0.027 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 77.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 61.7
Au (mp-81) <1 0 0> <0 0 1> 0.006 138.9
C (mp-48) <1 0 1> <1 1 0> 0.007 179.4
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.007 269.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.008 77.2
GaN (mp-804) <0 0 1> <0 0 1> 0.015 169.8
Ag (mp-124) <1 0 0> <0 0 1> 0.015 138.9
Ni (mp-23) <1 0 0> <0 0 1> 0.018 61.7
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.022 285.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.026 30.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.035 77.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.054 77.2
WS2 (mp-224) <1 1 0> <1 1 0> 0.055 314.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.096 277.8
C (mp-48) <1 0 0> <1 0 1> 0.096 211.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.102 282.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.109 179.4
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.112 246.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.114 61.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.115 138.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.117 77.2
Mg (mp-153) <1 0 1> <1 0 1> 0.130 246.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.141 61.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.147 77.2
AlN (mp-661) <1 0 1> <0 0 1> 0.201 355.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.212 200.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.222 134.6
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.229 282.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.243 176.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.248 44.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.250 253.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.280 169.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.282 169.8
GaN (mp-804) <1 0 1> <1 0 1> 0.289 246.9
NaCl (mp-22862) <1 1 1> <1 0 0> 0.297 222.0
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.307 176.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.317 308.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.317 30.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.335 216.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.338 277.8
Au (mp-81) <1 1 0> <1 0 1> 0.348 246.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.353 126.9
GaN (mp-804) <1 0 0> <0 0 1> 0.364 169.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.366 138.9
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.370 332.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.386 126.9
Si (mp-149) <1 1 0> <1 0 0> 0.387 126.9
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.403 224.3
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.412 142.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
391 237 231 0 0 0
237 391 231 -0 0 0
231 231 381 0 0 0
0 -0 0 157 0 0
0 0 0 0 157 0
0 0 0 0 0 157
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.8 -1.7 0 0 0
-1.8 4.7 -1.7 0 0 0
-1.7 -1.7 4.7 0 0 0
0 0 0 6.4 0 0
0 0 0 0 6.4 0
0 0 0 0 0 6.4
Shear Modulus GV
125 GPa
Bulk Modulus KV
285 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
284 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
284 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Pt W_pv
Final Energy/Atom
-8.0190 eV
Corrected Energy
-32.0760 eV
-32.0760 eV = -32.0760 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)