material

YInPt2

ID:

mp-510441

DOI:

10.17188/1262928


Tags: Indium platinum yttrium (1/2/1)

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
Non-magnetic
Formation Energy / Atom
-0.967 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
11.92 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 164.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.004 237.0
C (mp-48) <0 0 1> <0 0 1> 0.013 164.0
Al (mp-134) <1 1 1> <1 0 1> 0.027 227.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.031 288.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.033 83.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.036 127.6
C (mp-66) <1 0 0> <1 0 0> 0.039 166.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.042 216.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.044 208.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.047 164.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.049 273.4
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.077 227.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.083 249.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.089 291.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.116 216.4
TePb (mp-19717) <1 1 0> <1 0 1> 0.122 181.8
Au (mp-81) <1 1 0> <1 0 1> 0.124 272.7
TiO2 (mp-390) <0 0 1> <1 0 1> 0.125 272.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.126 127.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.131 291.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.135 318.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.138 124.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.144 91.1
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.148 309.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.151 237.0
Mg (mp-153) <1 1 0> <1 0 1> 0.151 318.2
GaN (mp-804) <1 1 1> <1 0 0> 0.157 333.1
Mg (mp-153) <1 1 1> <1 0 0> 0.185 333.1
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.192 144.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.200 218.7
AlN (mp-661) <1 0 0> <0 0 1> 0.201 237.0
AlN (mp-661) <1 1 0> <1 1 0> 0.205 216.4
Ag (mp-124) <1 1 0> <1 0 1> 0.205 272.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.220 328.1
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.223 318.2
Al (mp-134) <1 1 0> <0 0 1> 0.228 91.1
LiF (mp-1138) <1 1 1> <1 0 1> 0.233 227.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.251 127.6
BN (mp-984) <1 0 1> <0 0 1> 0.254 200.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.254 91.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.256 218.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.259 181.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.260 91.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.262 288.5
Mg (mp-153) <0 0 1> <0 0 1> 0.266 164.0
BN (mp-984) <1 0 0> <0 0 1> 0.287 309.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.288 164.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.289 216.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.295 216.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 119 85 0 0 0
119 176 85 0 0 0
85 85 164 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
11.1 -6.3 -2.5 0 0 0
-6.3 11.1 -2.5 0 0 0
-2.5 -2.5 8.7 0 0 0
0 0 0 24.1 0 0
0 0 0 0 24.1 0
0 0 0 0 0 34.7
Shear Modulus GV
38 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Y_sv In_d Pt
Final Energy/Atom
-6.2922 eV
Corrected Energy
-50.3378 eV
-50.3378 eV = -50.3378 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59505

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)