material

PdSe2

ID:

mp-2418

DOI:

10.17188/1199960

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

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.282 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al(CoO2)2 (mvc-4604) 0.5136 0.383 3
AlCr2O4 (mvc-4602) 0.5127 0.492 3
Mn2AlO4 (mvc-4637) 0.5085 0.447 3
Al(FeO2)2 (mvc-4633) 0.5018 0.429 3
PAuS (mp-1094079) 0.3991 0.082 3
PdS2 (mp-13682) 0.3416 0.000 2
Ag3O4 (mp-1605) 0.4653 0.000 2
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: 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
  • 648826
  • 166277
  • 648838
  • 170327
  • 648835
  • 648829
  • 16693
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium selenide (1/2)

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)