material

YInPd2

ID:

mp-568880

DOI:

10.17188/1274787


Tags: High pressure experimental phase Indium palladium 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
-0.825 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
8.75 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Au (mp-81) <1 1 0> <1 1 0> 0.000 196.9
GaN (mp-804) <1 1 0> <1 1 0> 0.001 262.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.003 262.6
GaN (mp-804) <0 0 1> <1 1 1> 0.006 80.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.013 324.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.017 160.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.019 80.4
Ag (mp-124) <1 1 0> <1 1 0> 0.021 196.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.022 278.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.024 278.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.030 131.3
C (mp-66) <1 0 0> <1 0 0> 0.054 232.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.059 262.6
Mg (mp-153) <1 1 0> <1 1 0> 0.059 262.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.061 241.2
C (mp-66) <1 1 0> <1 1 0> 0.061 196.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.069 262.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.073 262.6
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.079 160.8
BN (mp-984) <1 0 0> <1 0 0> 0.092 232.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.102 262.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.102 328.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.109 185.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.117 278.5
CdS (mp-672) <1 1 0> <1 1 0> 0.117 196.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.138 185.7
Cu (mp-30) <1 0 0> <1 0 0> 0.138 232.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.139 232.1
Si (mp-149) <1 1 1> <1 1 0> 0.167 262.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.175 328.2
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.175 262.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.194 131.3
CdS (mp-672) <0 0 1> <1 1 1> 0.195 241.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.200 324.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.209 232.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.210 232.1
NaCl (mp-22862) <1 1 1> <1 0 0> 0.217 278.5
C (mp-48) <0 0 1> <1 0 0> 0.242 324.9
BN (mp-984) <0 0 1> <1 0 0> 0.247 324.9
InP (mp-20351) <1 1 0> <1 1 0> 0.259 196.9
InP (mp-20351) <1 1 1> <1 1 1> 0.262 241.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.266 185.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.272 232.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.280 160.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.283 131.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.291 232.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.298 328.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.298 196.9
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.314 160.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.321 262.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 90 90 0 0 0
90 127 90 0 0 0
90 90 127 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)
19 -7.9 -7.9 0 0 0
-7.9 19 -7.9 0 0 0
-7.9 -7.9 19 0 0 0
0 0 0 28.2 0 0
0 0 0 0 28.2 0
0 0 0 0 0 28.2
Shear Modulus GV
29 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
Cs3Bi (mp-635413) 0.0000 0.000 2
BiF3 (mp-23301) 0.0000 0.270 2
Rb3Sb (mp-33018) 0.0000 0.034 2
Ni3Sn (mp-11523) 0.0000 0.053 2
LiIn (mp-22460) 0.0000 0.000 2
SmInAg2 (mp-568719) 0.0000 0.000 3
NdInAg2 (mp-569768) 0.0000 0.000 3
GdInCu2 (mp-614489) 0.0000 0.019 3
LiIn2Ru (mp-672340) 0.0000 0.038 3
Ba2NbO (mp-34023) 0.0000 1.727 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
Mg (mp-110) 0.0000 0.039 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
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv In_d Pd
Final Energy/Atom
-5.7133 eV
Corrected Energy
-22.8531 eV
-22.8531 eV = -22.8531 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59484
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium palladium yttrium (1/2/1)

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)