material

Tc3Pd
ID:

mp-861610
DOI:

10.17188/1309223

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
-0.079 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
11.35 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 346.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 80.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 239.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 106.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.015 106.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.017 186.6
GaN (mp-804) <1 1 1> <1 0 0> 0.031 121.9
CdS (mp-672) <0 0 1> <0 0 1> 0.048 106.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.053 292.5
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.059 126.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.059 219.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.079 121.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.079 26.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.080 26.7
Mg (mp-153) <1 1 1> <1 0 0> 0.081 121.9
GaN (mp-804) <0 0 1> <0 0 1> 0.089 26.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.097 170.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.098 121.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.109 195.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.127 219.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.127 316.9
Mg (mp-153) <1 1 0> <1 0 1> 0.132 144.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.134 53.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.140 97.5
GaN (mp-804) <1 1 0> <1 0 1> 0.144 144.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.150 195.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.152 106.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.169 106.6
TiO2 (mp-390) <1 0 1> <1 1 1> 0.172 199.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.184 252.8
InP (mp-20351) <1 1 1> <0 0 1> 0.187 186.6
Mg (mp-153) <0 0 1> <0 0 1> 0.192 26.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.196 195.0
BN (mp-984) <1 1 0> <1 1 0> 0.207 168.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.213 80.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.219 219.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.267 53.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.267 316.9
BN (mp-984) <0 0 1> <1 0 0> 0.300 121.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.320 186.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.342 195.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.352 53.3
Si (mp-149) <1 1 0> <1 0 0> 0.360 170.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.368 170.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.368 239.9
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.383 211.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.386 219.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.387 319.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.392 170.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.397 186.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
416 160 145 0 0 0
160 416 145 0 0 0
145 145 556 0 0 0
0 0 0 149 0 0
0 0 0 0 149 0
0 0 0 0 0 128
Compliance Tensor Sij (10-12Pa-1)
3 -1 -0.5 0 0 0
-1 3 -0.5 0 0 0
-0.5 -0.5 2.1 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 7.8
Shear Modulus GV
148 GPa
Bulk Modulus KV
254 GPa
Shear Modulus GR
145 GPa
Bulk Modulus KR
251 GPa
Shear Modulus GVRH
146 GPa
Bulk Modulus KVRH
253 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4157 0.028 4
CrFeCoNi (mp-1012640) 0.2726 0.118 4
CrFeCoNi (mp-1096923) 0.3896 0.193 4
YbMg3 (mp-972099) 0.0497 0.032 2
Zn3Hg (mp-972095) 0.0422 0.102 2
Re3Pt (mp-862589) 0.0506 0.000 2
Co3Pt (mp-865193) 0.0250 0.219 2
Tc3Pt (mp-867281) 0.0246 0.000 2
K (mp-972981) 0.3082 0.008 1
Tl (mp-972351) 0.3102 0.000 1
Y (mp-1059189) 0.3049 0.003 1
Er (mp-99) 0.3196 0.010 1
Ho (mp-144) 0.3196 0.014 1
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: Tc_pv Pd
Final Energy/Atom
-9.1436 eV
Corrected Energy
-73.1491 eV
-73.1491 eV = -73.1491 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)