material

Zn3Pt

ID:

mp-865355

DOI:

10.17188/1310660


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
-0.383 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
11.16 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
I4/mmm [139]
Hall
-I 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]
BN (mp-984) <0 0 1> <0 0 1> -0.000 114.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.000 215.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.002 129.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.003 86.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.003 217.4
C (mp-66) <1 0 0> <0 0 1> 0.003 114.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 157.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.004 258.2
Si (mp-149) <1 1 1> <0 0 1> 0.006 258.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.010 129.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.012 215.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.016 215.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.016 229.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.017 71.7
Al (mp-134) <1 1 0> <1 0 0> 0.022 92.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.022 100.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.024 229.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.028 114.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.028 129.1
C (mp-48) <0 0 1> <0 0 1> 0.029 143.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.033 129.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.034 92.2
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.034 271.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.039 129.1
SiC (mp-7631) <1 1 1> <0 0 1> 0.039 243.8
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.045 229.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.047 229.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.050 338.2
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.054 301.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.056 92.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.057 129.1
GaSe (mp-1943) <1 0 0> <1 0 1> 0.057 67.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.058 114.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.061 229.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.063 143.4
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.067 286.9
AlN (mp-661) <1 0 0> <0 0 1> 0.069 157.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.069 14.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.076 71.7
InP (mp-20351) <1 0 0> <0 0 1> 0.076 71.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.081 271.4
Al (mp-134) <1 0 0> <0 0 1> 0.083 129.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.084 92.2
SiC (mp-11714) <1 1 1> <1 1 0> 0.089 217.4
ZnO (mp-2133) <1 1 0> <1 1 1> 0.091 91.6
GaSe (mp-1943) <1 0 1> <0 0 1> 0.095 272.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.097 258.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.099 258.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.103 301.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.104 315.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 153 87 0 0 0
153 152 87 -0 0 0
87 87 201 0 0 0
0 -0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
-414.8 419.1 -1.9 0 0 0
419.1 -414.8 -1.9 0 0 0
-1.9 -1.9 6.6 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 12.7
Shear Modulus GV
54 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
-91.38
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Pt
Final Energy/Atom
-2.8507 eV
Corrected Energy
-11.4030 eV
-11.4030 eV = -11.4030 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)