material

YPt3

ID:

mp-2403

DOI:

10.17188/1199871


Tags: Platinum yttrium (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
-0.985 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
15.89 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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 153.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 217.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.002 206.8
C (mp-66) <1 1 0> <1 1 0> 0.002 72.4
C (mp-66) <1 1 1> <1 1 1> 0.002 88.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.002 217.1
Si (mp-149) <1 1 1> <1 1 1> 0.003 206.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.005 136.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.007 88.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.012 88.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.012 153.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.013 217.1
Mg (mp-153) <1 1 1> <1 0 0> 0.015 273.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.021 153.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.022 217.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.025 153.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.032 265.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 153.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.034 307.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.034 217.1
C (mp-48) <0 0 1> <1 1 1> 0.039 206.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.042 72.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.060 153.5
BN (mp-984) <1 0 0> <1 0 0> 0.060 290.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.063 217.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.075 206.8
C (mp-48) <1 1 1> <1 1 0> 0.081 168.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.087 153.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.089 217.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.094 153.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.105 289.5
BN (mp-984) <1 0 1> <1 1 1> 0.106 325.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.107 153.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.108 221.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.112 96.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.112 217.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.124 153.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.124 136.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.124 85.3
GaN (mp-804) <1 1 1> <1 0 0> 0.126 273.0
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.136 168.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.145 136.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.147 217.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.157 324.1
AlN (mp-661) <1 1 0> <1 1 0> 0.158 217.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.164 217.1
AlN (mp-661) <0 0 1> <1 1 0> 0.166 168.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.166 153.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.169 204.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.172 265.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 137 137 0 0 0
137 241 137 0 0 0
137 137 241 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.6 -2.6 0 0 0
-2.6 7.1 -2.6 0 0 0
-2.6 -2.6 7.1 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
73 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Y_sv Pt
Final Energy/Atom
-7.1428 eV
Corrected Energy
-28.5714 eV
-28.5714 eV = -28.5714 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649857
  • 649852
  • 105845
  • 105846

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)