material

PdSe2

ID:

mp-2418

DOI:

10.17188/1199960

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Palladium(IV) selenide Palladium selenide Palladium selenide (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
-0.285 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
5.94 g/cm3

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

Decomposes To
Stable
Band Gap
0.511 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.007 199.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.009 275.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.011 285.1
Ni (mp-23) <1 1 1> <1 1 0> 0.014 213.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.016 348.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.018 142.5
Ge (mp-32) <1 0 0> <0 1 0> 0.019 99.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.021 142.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.022 348.2
C (mp-66) <1 1 1> <0 1 0> 0.023 348.2
ZnO (mp-2133) <0 0 1> <1 0 1> 0.023 123.2
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.025 348.2
Mg (mp-153) <1 0 1> <1 0 0> 0.028 204.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.029 248.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.030 248.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.031 153.1
CdS (mp-672) <0 0 1> <0 1 0> 0.032 248.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.034 213.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.035 213.8
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.036 213.8
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.036 316.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.037 142.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.038 213.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.038 316.6
Mg (mp-153) <0 0 1> <0 1 0> 0.039 248.7
InP (mp-20351) <1 1 1> <0 1 0> 0.039 248.7
GaN (mp-804) <1 0 0> <1 1 1> 0.040 237.5
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.040 149.2
GaAs (mp-2534) <1 0 0> <0 1 0> 0.040 99.5
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.042 285.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.043 213.8
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.044 248.7
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.044 181.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.046 213.8
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.047 302.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.047 213.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.049 248.7
Cu (mp-30) <1 1 0> <1 0 1> 0.053 184.7
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.054 285.1
Mg (mp-153) <1 1 0> <1 1 0> 0.055 142.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.057 285.1
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.058 99.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.058 248.7
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.059 298.5
WS2 (mp-224) <0 0 1> <0 1 0> 0.059 248.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.061 206.7
CdS (mp-672) <1 0 1> <1 1 0> 0.067 285.1
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.069 255.2
InAs (mp-20305) <1 0 0> <0 1 0> 0.070 149.2
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.074 181.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 8 15 0 0 0
8 9 12 0 0 0
15 12 103 0 0 0
0 0 0 3 0 0
0 0 0 0 43 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
7.2 -6.2 -0.3 0 0 0
-6.2 144.5 -16.5 0 0 0
-0.3 -16.5 11.7 0 0 0
0 0 0 353.8 0 0
0 0 0 0 23.5 0
0 0 0 0 0 469.3
Shear Modulus GV
24 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
25.03
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
16.67 0.00 0.00
-0.00 16.92 0.00
-0.00 -0.00 6.68
Dielectric Tensor εij (total)
18.07 0.00 0.00
0.00 18.45 0.00
0.00 -0.00 6.70
Polycrystalline dielectric constant εpoly
(electronic contribution)
13.42
Polycrystalline dielectric constant εpoly
(total)
14.40
Refractive Index n
3.66
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Se Pd
Final Energy/Atom
-4.3354 eV
Corrected Energy
-52.0251 eV
-52.0251 eV = -52.0251 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 166277
  • 648835
  • 16693
  • 170327

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)