material

YBiPd2

ID:

mp-30465

DOI:

10.17188/1204872


Tags: High pressure experimental phase Bismuth 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
FM
Formation Energy / Atom
-0.741 eV

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

Energy Above Hull / Atom
0.070 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
10.06 g/cm3

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

Decomposes To
YBiPd + BiPd + YPd3
Band Gap
0.018 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
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LiF (mp-1138) <1 1 1> <1 0 0> 145.3
Al (mp-134) <1 1 1> <1 1 1> 83.9
SiC (mp-7631) <0 0 1> <1 0 0> 290.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 205.5
MgO (mp-1265) <1 1 0> <1 1 0> 205.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 193.8
C (mp-66) <1 1 0> <1 1 1> 251.7
GdScO3 (mp-5690) <0 1 1> <1 1 1> 167.8
GdScO3 (mp-5690) <1 0 1> <1 1 1> 167.8
InP (mp-20351) <1 1 0> <1 1 0> 205.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 274.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 274.0
TbScO3 (mp-31119) <1 0 1> <1 1 1> 167.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 242.2
Ni (mp-23) <1 0 0> <1 0 0> 48.4
Ni (mp-23) <1 1 0> <1 1 0> 68.5
Ni (mp-23) <1 1 1> <1 1 1> 83.9
PbSe (mp-2201) <1 0 0> <1 0 0> 193.8
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 274.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 274.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 242.2
SiC (mp-11714) <0 0 1> <1 0 0> 290.6
SiC (mp-11714) <1 0 0> <1 1 0> 274.0
SiC (mp-11714) <1 1 0> <1 1 0> 205.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 193.8
Si (mp-149) <1 0 0> <1 0 0> 242.2
Au (mp-81) <1 1 0> <1 1 0> 274.0
CdSe (mp-2691) <1 0 0> <1 0 0> 193.8
WS2 (mp-224) <1 0 0> <1 1 0> 137.0
C (mp-48) <0 0 1> <1 1 1> 83.9
NaCl (mp-22862) <1 1 0> <1 1 0> 137.0
NaCl (mp-22862) <1 1 1> <1 1 0> 274.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 242.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 145.3
SiC (mp-8062) <1 0 0> <1 0 0> 96.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 274.0
TiO2 (mp-390) <0 0 1> <1 0 0> 242.2
CsI (mp-614603) <1 0 0> <1 0 0> 242.2
CsI (mp-614603) <1 1 0> <1 1 0> 274.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 193.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 145.3
AlN (mp-661) <0 0 1> <1 0 0> 339.1
AlN (mp-661) <1 0 0> <1 1 1> 251.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 242.2
GaAs (mp-2534) <1 1 0> <1 1 0> 137.0
GaAs (mp-2534) <1 1 1> <1 0 0> 290.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 193.8
GaN (mp-804) <0 0 1> <1 0 0> 242.2
GaN (mp-804) <1 0 1> <1 0 0> 339.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 339.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 97 97 0 0 0
97 89 97 0 0 0
97 97 89 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
-82 42.8 42.8 0 0 0
42.8 -82 42.8 0 0 0
42.8 42.8 -82 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Shear Modulus GV
21 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
-12 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
-13.62
Poisson's Ratio
0.48

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScInAu2 (mp-30395) 0.0000 0.000 3
Li2HgGe (mp-16341) 0.0000 0.054 3
Li2ZnGe (mp-12411) 0.0000 0.008 3
AlCrNi2 (mp-10885) 0.0000 0.131 3
Li2InPd (mp-21029) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Rb3Bi (mp-23304) 0.0000 0.030 2
Sr3In (mp-31349) 0.0000 0.125 2
Fe3Ge (mp-20711) 0.0000 0.000 2
Li3Sb (mp-2074) 0.0000 0.000 2
NaTl (mp-1564) 0.0000 0.000 2
Eu (mp-20071) 0.0000 0.082 1
Ba (mp-122) 0.0000 0.000 1
Ce (mp-10024) 0.0000 0.231 1
Np (mp-10207) 0.0000 0.449 1
Gd (mp-11421) 0.0000 0.106 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 Pd Bi
Final Energy/Atom
-5.9222 eV
Corrected Energy
-23.6890 eV
-23.6890 eV = -23.6890 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58842
Submitted by
User remarks:
  • High pressure experimental phase
  • Bismuth 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)