material

P2Pt

ID:

mp-730

DOI:

10.17188/1287649


Tags: Platinum phosphide (1/2) Platinum duo-diphosphide Platinum duo-diphosphide - p

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
-0.693 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
8.96 g/cm3

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

Decomposes To
Stable
Band Gap
1.022 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 1> <1 1 1> 0.003 57.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 46.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 33.1
AlN (mp-661) <0 0 1> <1 1 1> 0.006 229.4
Ge (mp-32) <1 1 1> <1 1 1> 0.008 57.4
Ge (mp-32) <1 1 0> <1 1 0> 0.008 46.8
Ge (mp-32) <1 0 0> <1 0 0> 0.009 33.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.009 281.0
C (mp-66) <1 0 0> <1 0 0> 0.011 165.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.013 229.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.013 187.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.015 229.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.019 57.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.020 46.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.021 33.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.024 229.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.025 187.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.042 93.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.052 46.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.056 33.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.057 231.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.062 140.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.067 93.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.073 66.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.073 140.5
Ni (mp-23) <1 1 0> <1 1 0> 0.087 140.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.099 231.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.103 264.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.108 229.4
C (mp-48) <0 0 1> <1 1 0> 0.110 281.0
GaN (mp-804) <0 0 1> <1 1 1> 0.122 172.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.138 93.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.138 165.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.141 57.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.151 231.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.152 231.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.155 57.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.166 165.6
Cu (mp-30) <1 0 0> <1 0 0> 0.186 66.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.189 229.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.195 327.8
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.201 327.8
AlN (mp-661) <1 0 1> <1 0 0> 0.207 198.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.224 264.9
BN (mp-984) <0 0 1> <1 0 0> 0.231 264.9
Al (mp-134) <1 1 0> <1 1 0> 0.234 46.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.238 165.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.248 187.3
Al (mp-134) <1 0 0> <1 0 0> 0.254 33.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.268 165.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
399 66 66 0 0 0
66 399 66 0 0 0
66 66 399 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.4 -0.4 0 0 0
-0.4 2.6 -0.4 0 0 0
-0.4 -0.4 2.6 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
122 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.65 -0.00 -0.00
0.00 19.65 0.00
0.00 0.00 19.65
Dielectric Tensor εij (total)
22.83 -0.00 -0.00
0.00 22.83 -0.00
-0.00 -0.00 22.83
Polycrystalline dielectric constant εpoly
(electronic contribution)
19.65
Polycrystalline dielectric constant εpoly
(total)
22.83
Refractive Index n
4.43
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: P Pt
Final Energy/Atom
-6.3144 eV
Corrected Energy
-75.7730 eV
-75.7730 eV = -75.7730 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647970
  • 602147
  • 74514
  • 15026
  • 647971
  • 71029
  • 647967
  • 43103

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)