material

TePdI
ID:

mp-29748
DOI:

10.17188/1204215

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
-0.321 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
6.40 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 50987 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No 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]
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.006 231.1
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.006 261.5
Al (mp-134) <1 0 0> <1 1 0> 0.006 65.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.006 326.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.007 130.8
Al (mp-134) <1 1 0> <1 0 0> 0.007 46.2
KCl (mp-23193) <1 0 0> <1 1 0> 0.008 326.9
Cu (mp-30) <1 0 0> <0 0 1> 0.008 65.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.010 184.9
AlN (mp-661) <1 0 1> <0 0 1> 0.011 197.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.013 65.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.013 323.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.015 46.2
Ni (mp-23) <1 1 0> <1 0 0> 0.015 138.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.019 328.8
NaCl (mp-22862) <1 0 0> <1 1 0> 0.025 65.4
NaCl (mp-22862) <1 1 0> <1 0 0> 0.028 46.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.033 231.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.037 184.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.037 326.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.037 326.9
TePb (mp-19717) <1 1 0> <1 0 0> 0.039 184.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.039 160.8
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.040 65.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.040 323.6
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.040 46.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.044 231.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.045 231.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.045 184.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.045 231.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.049 277.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.050 328.8
C (mp-48) <0 0 1> <1 0 0> 0.050 184.9
Mg (mp-153) <0 0 1> <1 1 0> 0.053 326.9
CdS (mp-672) <1 1 1> <0 0 1> 0.056 263.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.057 323.6
Ge (mp-32) <1 1 1> <1 0 0> 0.059 231.1
GaAs (mp-2534) <1 0 0> <1 1 0> 0.060 65.4
GaAs (mp-2534) <1 1 0> <1 0 0> 0.061 46.2
CdS (mp-672) <1 0 1> <1 0 0> 0.061 231.1
C (mp-48) <1 0 1> <0 0 1> 0.061 263.0
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.063 160.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.064 65.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.066 197.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.078 277.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.078 277.4
C (mp-66) <1 0 0> <1 0 0> 0.084 323.6
GaAs (mp-2534) <1 1 1> <1 0 0> 0.086 231.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.097 261.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.098 323.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
69 13 13 0 0 0
13 44 12 0 0 0
13 12 44 0 0 0
0 0 0 10 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
15.9 -3.7 -3.7 0 0 0
-3.7 25.1 -5.6 0 0 0
-3.7 -5.6 25.1 0 0 0
0 0 0 98.4 0 0
0 0 0 0 118 0
0 0 0 0 0 118
Shear Modulus GV
13 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
0.94
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuSBr (mp-27246) 0.4426 0.000 3
DySBr (mp-28928) 0.3871 0.000 3
ErSCl (mp-27616) 0.3187 0.000 3
CrSBr (mp-22998) 0.4373 0.000 3
ErSeI (mp-28458) 0.4732 0.000 3
MnO2 (mp-715261) 0.6625 0.177 2
MnO2 (mp-543057) 0.6587 0.177 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
-3.6027 eV
Corrected Energy
-46.4360 eV
Uncorrected energy = -43.2320 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 4.0 atoms) = -1.6880 eV Corrected energy = -46.4360 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 50987
Submitted by
User remarks:
  • Palladium(III) telluride 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)