material

ZrPt

ID:

mp-11554

DOI:

10.17188/1188059


Tags: Platinum zirconium (1/1) - HT

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
-0.911 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
12.53 g/cm3

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

Decomposes To
Zr + Zr9Pt11
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 ↑ ↓

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%)

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]
SiC (mp-11714) <1 1 0> <1 0 0> 0.003 271.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.005 271.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.009 90.3
GaN (mp-804) <1 1 1> <1 0 0> 0.009 304.8
GaN (mp-804) <1 1 0> <1 1 0> 0.009 175.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.010 90.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.012 136.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.020 127.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.022 180.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.029 175.6
CdS (mp-672) <1 1 0> <1 0 0> 0.032 248.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.032 282.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.033 56.5
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.033 101.6
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.034 271.0
C (mp-66) <1 0 0> <1 0 0> 0.035 101.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.036 282.3
C (mp-66) <1 1 0> <1 1 0> 0.037 143.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.039 203.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.042 282.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.043 79.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.044 327.4
Si (mp-149) <1 1 0> <1 1 0> 0.046 127.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.047 225.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.049 112.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.051 127.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.053 127.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.053 175.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.059 146.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.062 127.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.066 303.4
Ni (mp-23) <1 1 1> <1 0 0> 0.079 169.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.086 56.5
Mg (mp-153) <1 1 1> <1 0 0> 0.089 304.8
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.099 271.0
Mg (mp-153) <0 0 1> <1 1 1> 0.105 78.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.108 156.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.110 58.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.112 282.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.116 127.7
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.116 273.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.117 327.4
AlN (mp-661) <1 1 0> <1 0 0> 0.121 191.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.123 58.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.124 282.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.126 282.3
C (mp-48) <1 1 1> <1 1 1> 0.130 234.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.133 293.5
Mg (mp-153) <1 1 0> <1 1 0> 0.133 175.6
Ag (mp-124) <1 1 1> <1 0 0> 0.136 237.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 164 164 0 0 0
164 169 164 0 0 0
164 164 169 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
139.9 -68.9 -68.9 0 0 0
-68.9 139.9 -68.9 0 0 0
-68.9 -68.9 139.9 0 0 0
0 0 0 28.6 0 0
0 0 0 0 28.6 0
0 0 0 0 0 28.6
Shear Modulus GV
22 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
15.18
Poisson's Ratio
0.46

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.028 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.025 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
NdTl (mp-571405) 0.0000 0.000 2
TmRh (mp-11564) 0.0000 0.000 2
MnRh (mp-417) 0.0000 0.000 2
AlRe (mp-10908) 0.0000 0.237 2
CaIn (mp-20263) 0.0000 0.000 2
LiZn2Ir (mp-867253) 0.0000 0.000 3
Sc2MnC (mp-999257) 0.0000 0.878 3
FeTc2Cl (mp-631425) 0.0000 1.065 3
GaSiRu2 (mp-865615) 0.0000 0.000 3
ScTl2W (mp-631406) 0.0000 0.603 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.097 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.034 1
Al (mp-998860) 0.0000 0.095 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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
-8.2133 eV
Corrected Energy
-16.4266 eV
-16.4266 eV = -16.4266 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105857

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)