material

ZnPt

ID:

mp-894

DOI:

10.17188/1312850


Tags: Platinum zinc (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
Unknown
Formation Energy / Atom
-0.567 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
14.74 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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 0 0> <0 0 1> 0.000 33.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.010 33.1
Ge (mp-32) <1 0 0> <0 0 1> 0.011 33.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.012 148.9
Ge (mp-32) <1 1 1> <1 1 0> 0.015 57.7
Si (mp-149) <1 0 0> <0 0 1> 0.015 148.9
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.015 262.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.021 187.5
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.028 101.0
Al (mp-134) <1 1 0> <1 1 0> 0.032 115.4
SiC (mp-11714) <0 0 1> <1 1 0> 0.038 57.7
C (mp-66) <1 0 0> <1 0 0> 0.039 51.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.045 57.7
GaN (mp-804) <1 0 1> <0 0 1> 0.050 190.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.052 16.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.053 115.4
GaAs (mp-2534) <1 1 1> <1 1 0> 0.053 57.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.065 66.2
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.066 259.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.067 173.7
InSb (mp-20012) <1 1 1> <1 1 0> 0.081 230.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.082 166.3
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.088 210.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.091 153.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.093 285.6
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.093 57.7
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.098 199.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.100 285.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.101 112.2
CdTe (mp-406) <1 1 1> <1 1 0> 0.102 230.8
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.104 262.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.106 41.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.107 142.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.113 91.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.113 66.2
Al (mp-134) <1 1 1> <1 0 0> 0.113 142.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.114 157.2
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.116 302.1
Mg (mp-153) <1 0 1> <0 0 1> 0.117 190.3
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.118 131.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.119 157.2
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.120 302.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.128 153.0
C (mp-66) <1 1 0> <1 0 0> 0.130 71.4
BN (mp-984) <1 0 1> <1 1 1> 0.134 99.8
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.143 210.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.144 142.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.145 99.3
CdS (mp-672) <1 1 1> <0 0 1> 0.154 206.8
LaF3 (mp-905) <1 1 0> <1 1 0> 0.160 187.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 92 150 0 0 0
92 278 150 0 0 0
150 150 208 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
6 0.6 -4.7 0 0 0
0.6 6 -4.7 0 0 0
-4.7 -4.7 11.7 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 17.8
Shear Modulus GV
67 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Zn Pt
Final Energy/Atom
-4.2302 eV
Corrected Energy
-16.9207 eV
-16.9207 eV = -16.9207 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 649882
  • 105852

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)