material

Pd(SeBr3)2

ID:

mp-29496

DOI:

10.17188/1203970

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

Tags: High pressure experimental phase Bis(dibromoselenato)palladium dibromide

Material Details

Final Magnetic Moment
0.003 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
-0.234 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
3.71 g/cm3

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

Decomposes To
Stable
Band Gap
1.398 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]
PbSe (mp-2201) <1 1 1> <1 -1 -1> 0.000 269.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.000 260.9
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.000 281.9
WSe2 (mp-1821) <0 0 1> <1 -1 -1> 0.000 269.4
MoSe2 (mp-1634) <0 0 1> <1 -1 -1> 0.000 269.4
GaSb (mp-1156) <1 1 1> <1 -1 -1> 0.001 269.4
CdSe (mp-2691) <1 1 1> <1 -1 -1> 0.001 269.4
Cu (mp-30) <1 1 1> <1 -1 -1> 0.002 89.8
Ge (mp-32) <1 1 1> <1 0 -1> 0.003 289.4
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.003 281.9
GaSe (mp-1943) <0 0 1> <1 -1 1> 0.004 254.2
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.004 271.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.004 186.3
GaAs (mp-2534) <1 1 1> <1 0 -1> 0.004 289.4
C (mp-66) <1 1 1> <1 -1 -1> 0.005 89.8
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.005 217.1
BaF2 (mp-1029) <1 1 1> <1 -1 -1> 0.005 269.4
BN (mp-984) <1 0 0> <0 1 0> 0.005 235.0
CaCO3 (mp-3953) <0 0 1> <1 -1 -1> 0.005 89.8
ZnSe (mp-1190) <1 1 1> <1 0 -1> 0.006 289.4
ZnTe (mp-2176) <1 1 1> <1 -1 -1> 0.006 269.4
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.006 281.9
C (mp-66) <1 0 0> <0 1 0> 0.007 141.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.007 186.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.007 111.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 335.4
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.007 239.5
InAs (mp-20305) <1 1 1> <1 -1 -1> 0.007 269.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 335.4
Fe2O3 (mp-24972) <0 0 1> <1 -1 -1> 0.007 89.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.007 111.8
AlN (mp-661) <0 0 1> <1 0 0> 0.008 332.2
SiO2 (mp-6930) <1 0 1> <1 -1 0> 0.008 315.8
BN (mp-984) <1 0 1> <0 0 1> 0.008 298.2
Ag (mp-124) <1 1 0> <1 0 0> 0.008 265.8
SiC (mp-11714) <0 0 1> <0 1 -1> 0.009 254.3
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.009 144.7
GaN (mp-804) <1 0 0> <0 1 0> 0.009 188.0
SiC (mp-7631) <0 0 1> <0 1 -1> 0.009 254.3
ZnO (mp-2133) <1 1 1> <0 1 0> 0.010 94.0
MoS2 (mp-1434) <1 1 1> <0 1 0> 0.010 235.0
AlN (mp-661) <1 0 0> <0 1 -1> 0.011 203.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.011 298.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.011 186.3
SiC (mp-11714) <1 1 0> <1 -1 -1> 0.012 269.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.013 199.8
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.013 328.9
ZnO (mp-2133) <0 0 1> <0 1 1> 0.013 203.6
BaTiO3 (mp-5986) <1 1 0> <1 -1 1> 0.013 169.5
Au (mp-81) <1 1 0> <1 0 0> 0.014 265.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 -0 -1 2 0 -1
-0 5 4 2 -1 1
-1 4 7 2 -0 2
2 2 2 4 -0 -0
0 -1 -0 -0 3 0
-1 1 2 -0 0 3
Compliance Tensor Sij (10-12Pa-1)
242.3 -0.5 56.9 -133.6 -30 29
-0.5 558.8 -296.8 -135 162.6 2.1
56.9 -296.8 367.4 -67.7 -89.8 -94
-133.6 -135 -67.7 450.7 20.5 48.5
-30 162.6 -89.8 20.5 467.7 -64
29 2.1 -94 48.5 -64 361
Shear Modulus GV
3 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
4.63
Poisson's Ratio
0.10

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KI(OF)2 (mp-558861) 0.6873 0.000 4
NaSm(PS3)2 (mp-561232) 0.7423 0.000 4
P2RhClF6 (mp-559115) 0.7443 0.000 4
In5Br7 (mp-680178) 0.6687 0.005 2
In5Br7 (mp-568546) 0.6524 0.005 2
Ag5CF4 (mp-29536) 0.6110 0.245 3
Pd(SeCl3)2 (mp-28175) 0.4477 0.000 3
Pd(SCl3)2 (mp-28174) 0.3753 0.000 3
Pt(SCl3)2 (mp-28722) 0.4608 0.029 3
CsAsF4 (mp-5707) 0.6306 0.000 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: Se Br Pd
Final Energy/Atom
-2.6716 eV
Corrected Energy
-24.0446 eV
-24.0446 eV = -24.0446 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 405774
Submitted by
User remarks:
  • High pressure experimental phase
  • Bis(dibromoselenato)palladium dibromide

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)