material

AsPdSe

ID:

mp-10849

DOI:

10.17188/1187394


Tags: Palladium arsenide selenide (1/1/1)

Material Details

Final Magnetic Moment
-0.193 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
-0.358 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
7.29 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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]
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 344.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.000 66.4
C (mp-66) <1 1 1> <1 1 1> 0.000 66.4
C (mp-66) <1 1 0> <1 1 0> 0.000 54.2
CdS (mp-672) <0 0 1> <1 1 1> 0.000 199.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 54.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 38.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.001 66.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 54.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 38.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.002 162.5
InAs (mp-20305) <1 1 1> <1 1 1> 0.004 66.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.004 54.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.004 38.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.009 306.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.012 191.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 306.5
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.023 191.5
Al (mp-134) <1 1 1> <1 1 1> 0.026 199.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.026 199.1
Mg (mp-153) <0 0 1> <1 0 0> 0.028 306.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.035 153.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.037 66.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.037 54.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 38.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.040 306.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.055 306.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.056 306.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.059 66.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.060 54.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.062 38.3
AlN (mp-661) <0 0 1> <1 1 1> 0.063 265.4
GaN (mp-804) <1 1 1> <1 0 0> 0.065 153.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.069 199.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.073 199.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.074 162.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.077 153.2
C (mp-66) <1 0 0> <1 1 0> 0.077 270.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.081 66.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.082 66.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.082 268.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.086 66.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.088 191.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.089 153.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.094 66.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.095 54.2
GaN (mp-804) <1 1 0> <1 1 0> 0.096 325.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.098 268.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.099 38.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.106 268.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 63 63 0 0 0
63 155 63 0 0 0
63 63 155 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
8.5 -2.5 -2.5 0 0 0
-2.5 8.5 -2.5 0 0 0
-2.5 -2.5 8.5 0 0 0
0 0 0 34.1 0 0
0 0 0 0 34.1 0
0 0 0 0 0 34.1
Shear Modulus GV
36 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: As Se Pd
Final Energy/Atom
-4.7983 eV
Corrected Energy
-57.5797 eV
-57.5797 eV = -57.5797 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 93904
  • 611203

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)