material

ZrPt3

ID:

mp-30858

DOI:

10.17188/1205215


Tags: Platinum zirconium (3/1)

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
-1.022 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
16.83 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <0 0 1> <1 1 1> 0.002 114.0
CdS (mp-672) <0 0 1> <1 1 1> 0.003 199.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.003 186.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.006 32.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 46.5
Ni (mp-23) <1 1 0> <1 1 0> 0.010 69.8
Ni (mp-23) <1 1 1> <1 1 1> 0.011 85.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.011 186.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.018 199.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.030 32.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.031 199.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.032 46.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.036 256.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.041 256.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.041 199.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.041 114.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.042 114.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.043 82.3
Cu (mp-30) <1 0 0> <1 0 0> 0.055 65.8
BN (mp-984) <0 0 1> <1 1 1> 0.070 114.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.077 199.5
CdS (mp-672) <1 0 1> <1 1 0> 0.083 162.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.087 312.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.093 213.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.096 232.7
Al (mp-134) <1 0 0> <1 0 0> 0.097 16.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.098 312.6
Al (mp-134) <1 1 0> <1 1 0> 0.101 23.3
Si (mp-149) <1 1 0> <1 1 0> 0.101 256.0
Al (mp-134) <1 1 1> <1 1 1> 0.102 28.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.102 199.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.104 256.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.112 256.0
Ge (mp-32) <1 0 0> <1 0 0> 0.113 32.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.115 28.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.116 148.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.117 28.5
Ge (mp-32) <1 1 0> <1 1 0> 0.117 46.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.119 131.6
Si (mp-149) <1 0 0> <1 0 0> 0.128 148.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.138 199.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.140 186.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.145 232.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.161 93.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.163 209.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.175 46.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.175 302.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.176 98.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.192 246.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.193 329.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
335 175 175 0 0 0
175 335 175 0 0 0
175 175 335 0 0 0
0 0 0 121 0 0
0 0 0 0 121 0
0 0 0 0 0 121
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.6 -1.6 0 0 0
-1.6 4.7 -1.6 0 0 0
-1.6 -1.6 4.7 0 0 0
0 0 0 8.2 0 0
0 0 0 0 8.2 0
0 0 0 0 0 8.2
Shear Modulus GV
105 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Pt
Final Energy/Atom
-7.7000 eV
Corrected Energy
-30.7998 eV
-30.7998 eV = -30.7998 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105858

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)