material

TePdI2

ID:

mp-573321

DOI:

10.17188/1276485


Tags: Palladium iodotellurate iodide

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
-0.540 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
5.92 g/cm3

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

Decomposes To
Stable
Band Gap
0.546 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

Electronic Structure

Topological data for ICSD ID 409062 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
C (mp-48) <0 0 1> <0 1 0> 0.001 162.8
GaN (mp-804) <1 0 1> <1 -1 1> 0.003 172.0
C (mp-48) <1 0 0> <1 0 0> 0.004 250.3
Mg (mp-153) <1 1 0> <1 -1 0> 0.005 231.3
LaF3 (mp-905) <1 1 0> <1 1 1> 0.005 277.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.005 216.4
ZrO2 (mp-2858) <1 0 0> <1 -1 0> 0.006 231.3
SiC (mp-7631) <1 0 1> <0 1 0> 0.007 284.8
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.008 334.5
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.009 221.1
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.009 221.1
Mg (mp-153) <1 0 0> <1 0 0> 0.009 250.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.011 216.4
TiO2 (mp-390) <1 1 0> <0 1 1> 0.011 209.1
C (mp-66) <1 0 0> <1 1 1> 0.011 207.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.012 187.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.012 187.8
AlN (mp-661) <1 1 1> <1 0 1> 0.012 200.0
TeO2 (mp-2125) <0 0 1> <1 1 -1> 0.013 262.3
Cu (mp-30) <1 1 0> <0 1 0> 0.013 203.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.013 138.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.013 223.6
InSb (mp-20012) <1 0 0> <1 -1 0> 0.014 308.4
Mg (mp-153) <1 0 1> <1 -1 1> 0.014 172.0
Al (mp-134) <1 1 1> <1 -1 0> 0.015 308.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.015 216.4
ZnO (mp-2133) <0 0 1> <1 -1 -1> 0.016 242.4
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.016 207.9
CdTe (mp-406) <1 0 0> <1 -1 0> 0.016 308.4
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.016 207.9
WS2 (mp-224) <0 0 1> <0 1 0> 0.017 203.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.017 203.5
SiC (mp-11714) <1 0 0> <1 0 -1> 0.017 221.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.018 250.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.018 223.6
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.018 162.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.018 319.4
Mg (mp-153) <0 0 1> <0 1 0> 0.020 203.5
KTaO3 (mp-3614) <1 1 1> <1 -1 0> 0.020 308.4
LiF (mp-1138) <1 1 0> <0 1 1> 0.021 167.3
C (mp-48) <1 1 0> <0 1 0> 0.023 162.8
Ge (mp-32) <1 1 0> <0 1 1> 0.025 334.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.026 207.9
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.026 287.4
MgO (mp-1265) <1 1 1> <1 1 0> 0.027 288.5
C (mp-66) <1 1 0> <0 1 0> 0.027 203.5
Al2O3 (mp-1143) <0 0 1> <1 -1 1> 0.028 258.0
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.029 200.0
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.029 277.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.030 287.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 5 2 0 1 1
5 36 9 -2 -0 10
2 9 37 -5 2 4
0 -2 -5 6 3 -0
1 -0 2 3 2 -0
1 10 4 -0 -0 4
Compliance Tensor Sij (10-12Pa-1)
497.5 3.1 107 464.8 -947 -329.9
3.1 115 35.7 144.1 -205.7 -343.7
107 35.7 110.3 342.7 -578.9 -260.7
464.8 144.1 342.7 1506.9 -2409.7 -954.5
-947 -205.7 -578.9 -2409.7 4476.4 1597
-329.9 -343.7 -260.7 -954.5 1597 1595.8
Shear Modulus GV
6 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
59.86
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KSbO3 (mp-635067) 0.5702 0.913 3
CrInBr3 (mp-28532) 0.5289 0.050 3
NaHgCl3 (mp-608490) 0.6173 0.055 3
Hg2MoO4 (mp-566907) 0.6533 0.007 3
Na3OsN2 (mp-1029595) 0.6465 0.000 3
Er2Re2Si2C (mp-1025362) 0.7068 0.000 4
Ho2Re2Si2C (mp-1025320) 0.7111 0.000 4
SnHg2(SBr)2 (mp-643460) 0.5253 0.000 4
Cu3H2(OF2)2 (mp-643793) 0.6812 0.000 4
Ba2Mn2As2O (mp-561597) 0.6776 0.014 4
CrN2 (mp-1096935) 0.6196 0.469 2
Te3Cl2 (mp-27628) 0.6168 0.013 2
GeBr2 (mp-541610) 0.6291 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: Te Pd I
Final Energy/Atom
-3.0874 eV
Corrected Energy
-27.0593 eV
Uncorrected energy = -24.6993 eV Composition-based energy adjustment (-0.379 eV/atom x 4.0 atoms) = -1.5160 eV Composition-based energy adjustment (-0.422 eV/atom x 2.0 atoms) = -0.8440 eV Corrected energy = -27.0593 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409062
Submitted by
User remarks:
  • Palladium iodotellurate iodide

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)