material

P2Pd

ID:

mp-28266

DOI:

10.17188/1202392


Tags: Palladium phosphide (1/2)

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
-0.436 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
5.43 g/cm3

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

Decomposes To
Stable
Band Gap
0.458 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.013 279.4
Mg (mp-153) <1 1 0> <0 1 0> 0.020 174.5
Au (mp-81) <1 0 0> <1 0 0> 0.022 34.9
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.022 186.2
SiC (mp-7631) <1 0 1> <1 0 -1> 0.024 335.2
BaF2 (mp-1029) <1 1 0> <1 0 -1> 0.026 111.7
AlN (mp-661) <1 1 0> <0 1 0> 0.035 244.3
Cu (mp-30) <1 1 0> <1 1 -1> 0.042 204.1
AlN (mp-661) <1 1 1> <1 0 1> 0.044 199.2
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.049 286.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.049 174.6
Au (mp-81) <1 1 0> <1 0 -1> 0.052 74.5
GaN (mp-804) <1 0 1> <1 0 1> 0.054 132.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.059 132.8
Al (mp-134) <1 0 0> <1 0 0> 0.068 279.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.068 174.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.071 314.4
BN (mp-984) <1 0 0> <0 1 1> 0.074 215.2
GaN (mp-804) <1 1 0> <0 1 0> 0.078 174.5
Al (mp-134) <1 1 0> <0 1 1> 0.079 161.4
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.083 279.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.089 174.6
Ag (mp-124) <1 0 0> <1 0 0> 0.090 34.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.095 174.6
BN (mp-984) <1 1 1> <0 1 1> 0.104 269.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.105 314.4
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.111 297.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.112 245.7
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.114 161.4
Ag (mp-124) <1 1 0> <1 0 -1> 0.119 74.5
Mg (mp-153) <1 0 1> <1 0 1> 0.124 132.8
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.128 223.4
ZrO2 (mp-2858) <1 0 1> <1 1 -1> 0.138 255.2
Ni (mp-23) <1 0 0> <0 0 1> 0.140 122.9
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.144 314.1
YVO4 (mp-19133) <1 1 0> <1 0 -1> 0.145 260.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.147 314.4
C (mp-48) <1 0 0> <0 1 1> 0.148 269.0
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.151 225.0
InP (mp-20351) <1 1 0> <1 0 -1> 0.152 149.0
NaCl (mp-22862) <1 1 0> <0 1 1> 0.157 322.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.172 174.6
AlN (mp-661) <1 0 1> <0 0 1> 0.174 122.9
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.188 111.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.192 296.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.195 139.7
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.197 111.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.199 314.1
CsI (mp-614603) <1 1 0> <1 0 1> 0.209 265.6
PbSe (mp-2201) <1 1 0> <1 0 -1> 0.209 111.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 62 44 0 11 0
62 292 84 0 3 0
44 84 320 0 -22 0
0 0 0 90 0 13
11 3 -22 0 38 0
0 0 0 13 0 33
Compliance Tensor Sij (10-12Pa-1)
10.7 -1.9 -1.3 0 -3.8 0
-1.9 4.1 -0.8 0 -0.3 0
-1.3 -0.8 3.7 0 2.7 0
0 0 0 11.8 0 -4.7
-3.8 -0.3 2.7 0 29.3 0
0 0 0 -4.7 0 32.2
Shear Modulus GV
68 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
23.46 -1.31 -1.08
-1.31 23.33 -0.49
-1.08 -0.49 21.00
Dielectric Tensor εij (total)
24.89 -0.27 -0.73
-0.27 24.66 -1.13
-0.73 -1.13 23.00
Polycrystalline dielectric constant εpoly
(electronic contribution)
22.60
Polycrystalline dielectric constant εpoly
(total)
24.18
Refractive Index n
4.75
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
66
U Values
--
Pseudopotentials
VASP PAW: P Pd
Final Energy/Atom
-5.7635 eV
Corrected Energy
-34.5812 eV
-34.5812 eV = -34.5812 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 48163
  • 166275

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)