material

ZnAsPt5
ID:

mp-1025356
DOI:

10.17188/1355235

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
-0.310 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
16.40 g/cm3

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

Decomposes To
Stable
Band Gap
0.069 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
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
C (mp-48) <0 0 1> <0 0 1> 173.4
C (mp-48) <1 0 0> <0 0 1> 220.7
C (mp-48) <1 0 1> <1 0 1> 162.7
C (mp-48) <1 1 0> <1 1 1> 129.7
C (mp-48) <1 1 1> <0 0 1> 315.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 283.8
AlN (mp-661) <0 0 1> <1 0 1> 130.1
AlN (mp-661) <1 0 0> <1 0 0> 256.1
AlN (mp-661) <1 0 1> <1 1 0> 161.0
AlN (mp-661) <1 1 0> <1 0 0> 313.0
AlN (mp-661) <1 1 1> <0 0 1> 236.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 31.5
CeO2 (mp-20194) <1 1 0> <1 0 1> 130.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 157.7
GaAs (mp-2534) <1 0 0> <0 0 1> 31.5
GaAs (mp-2534) <1 1 0> <1 0 0> 227.6
GaAs (mp-2534) <1 1 1> <1 0 1> 227.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 78.8
SiO2 (mp-6930) <0 0 1> <1 1 0> 201.2
SiO2 (mp-6930) <1 0 0> <1 1 1> 86.4
SiO2 (mp-6930) <1 0 1> <0 0 1> 252.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 201.2
KCl (mp-23193) <1 0 0> <0 0 1> 78.8
KCl (mp-23193) <1 1 0> <1 1 1> 172.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 31.5
DyScO3 (mp-31120) <0 1 0> <1 0 1> 130.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 281.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 220.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 161.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 63.1
DyScO3 (mp-31120) <1 1 1> <1 1 0> 281.7
InAs (mp-20305) <1 0 0> <0 0 1> 78.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 31.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 227.6
ZnSe (mp-1190) <1 1 1> <1 0 1> 227.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 15.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 110.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 141.9
InP (mp-20351) <1 0 0> <0 0 1> 141.9
InP (mp-20351) <1 1 0> <1 0 1> 97.6
Te2W (mp-22693) <0 0 1> <1 0 1> 227.7
Te2W (mp-22693) <0 1 1> <1 1 0> 120.7
Te2W (mp-22693) <1 1 0> <1 0 0> 113.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 236.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 130.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 129.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 315.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 161.0
TePb (mp-19717) <1 0 0> <0 0 1> 205.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 205.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgAsPt5 (mp-865146) 0.0605 0.000 3
InAsPt5 (mp-1025212) 0.2769 0.000 3
ZnPd5Se (mp-1025222) 0.2562 0.000 3
GaAsPd5 (mp-1025346) 0.2517 0.000 3
AlAsPt5 (mp-1025306) 0.2685 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Zn As Pt
Final Energy/Atom
-5.4823 eV
Corrected Energy
-38.3758 eV
-38.3758 eV = -38.3758 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • Pauling file
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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)