material

Pd(Se3Br)2

ID:

mp-568146

DOI:

10.17188/1274273

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

Tags: Palladium dichloride octaselenide

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
NM
Formation Energy / Atom
-0.140 eV

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

Energy Above Hull / Atom
< 0.001 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
4.43 g/cm3

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

Decomposes To
Pd(SeBr3)2 + PdSe2 + Se
Band Gap
1.027 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 297.3
LiF (mp-1138) <1 1 0> <0 1 1> 0.002 167.2
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.002 277.3
C (mp-48) <1 0 1> <1 1 0> 0.002 258.7
KTaO3 (mp-3614) <1 1 1> <1 -1 -1> 0.003 307.9
Mg (mp-153) <0 0 1> <0 0 1> 0.003 148.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.003 233.0
GdScO3 (mp-5690) <0 1 1> <1 -1 1> 0.004 273.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 260.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 260.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 334.5
Cu (mp-30) <1 1 1> <0 0 1> 0.005 297.3
SiC (mp-7631) <0 0 1> <0 1 0> 0.005 158.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.005 158.4
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.006 277.3
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.007 138.3
Te2Mo (mp-602) <1 1 1> <0 1 1> 0.007 292.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 148.7
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.007 277.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 148.7
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.008 316.9
CdS (mp-672) <1 0 1> <0 1 0> 0.009 198.0
Al (mp-134) <1 1 1> <1 -1 -1> 0.009 307.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.010 185.8
LiF (mp-1138) <1 0 0> <0 1 0> 0.010 198.0
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.012 277.3
C (mp-48) <0 0 1> <0 1 0> 0.013 198.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.014 297.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.014 237.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.015 148.7
TePb (mp-19717) <1 1 0> <1 -1 1> 0.016 182.4
TiO2 (mp-390) <1 1 1> <0 1 0> 0.016 277.3
Mg (mp-153) <1 0 1> <0 1 -1> 0.016 128.9
AlN (mp-661) <0 0 1> <0 1 0> 0.016 158.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.017 148.7
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.017 158.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.018 334.5
Si (mp-149) <1 1 0> <0 0 1> 0.018 334.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 334.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.018 260.2
LiGaO2 (mp-5854) <0 1 1> <0 1 -1> 0.018 128.9
AlN (mp-661) <1 1 1> <1 1 0> 0.018 258.7
MgF2 (mp-1249) <1 1 0> <1 -1 1> 0.019 182.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.020 116.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.020 223.0
Si (mp-149) <1 0 0> <0 0 1> 0.021 148.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.021 148.7
TbScO3 (mp-31119) <0 1 1> <1 -1 1> 0.022 273.5
NdGaO3 (mp-3196) <0 0 1> <1 1 -1> 0.023 246.9
GaN (mp-804) <1 0 0> <0 1 0> 0.023 277.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 15 2 0 -1 9
15 35 1 -2 0 14
2 1 2 -1 -0 -1
0 -2 -1 1 -1 0
-1 0 -0 -1 2 1
9 14 -1 0 1 13
Compliance Tensor Sij (10-12Pa-1)
92.9 22.2 51.6 347 226.3 -104
22.2 -3.1 -228.3 -422.8 -197.4 1.4
51.6 -228.3 -206 -1587.6 -791.4 280.1
347 -422.8 -1587.6 -3000.3 -1417.2 300.1
226.3 -197.4 -791.4 -1417.2 -128.4 63.9
-104 1.4 280.1 300.1 63.9 141.7
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
-2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
-27.08
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2Sb4S7 (mp-27146) 0.7325 0.000 3
Pd(Se4Cl)2 (mp-567437) 0.4795 0.000 3
Pd(Se3Cl)2 (mp-29469) 0.4495 0.008 3
Sb4S5Cl2 (mp-29573) 0.5628 0.007 3
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: Pd Se Br
Final Energy/Atom
-3.4044 eV
Corrected Energy
-30.6398 eV
-30.6398 eV = -30.6398 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 418160
Submitted by
User remarks:
  • Palladium dichloride octaselenide

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)