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
Non-magnetic
Formation Energy / Atom
-0.141 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
4.43 g/cm3

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

Decomposes To
Se + PdSe2 + Pd(SeBr3)2
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 ↑ ↓

  • 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)
92.6 22.4 52.4 349 227.2 -104.2
22.4 -3.4 -229 -424.9 -198.2 1.6
52.4 -229 -208.2 -1593.2 -793.6 280.5
349 -424.9 -1593.2 -3014.8 -1422.9 301.7
227.2 -198.2 -793.6 -1422.9 -130.6 64.5
-104.2 1.6 280.5 301.7 64.5 141.5
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
-27.23
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
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

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)