material

BiTePd

ID:

mp-29011

DOI:

10.17188/1203060


Tags: Michenerite Palladium bismuth telluride (1/1/1)

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
Unknown
Formation Energy / Atom
-0.347 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
9.54 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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]
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 129.1
Mg (mp-153) <0 0 1> <1 1 1> 0.000 79.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.008 79.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.008 79.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.009 129.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.010 228.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.019 228.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.027 316.3
WS2 (mp-224) <1 0 1> <1 1 0> 0.038 322.8
C (mp-66) <1 0 0> <1 0 0> 0.039 228.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.042 91.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.044 158.1
Au (mp-81) <1 0 0> <1 0 0> 0.055 228.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.058 129.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.067 316.3
Mg (mp-153) <1 1 0> <1 1 0> 0.068 258.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.071 322.8
Ag (mp-124) <1 1 0> <1 1 0> 0.081 193.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.086 79.1
Ni (mp-23) <1 1 0> <1 1 0> 0.088 193.7
GaN (mp-804) <0 0 1> <1 1 0> 0.088 322.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.101 258.2
Si (mp-149) <1 1 1> <1 1 0> 0.103 258.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.111 258.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.118 182.6
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.120 316.3
CdS (mp-672) <1 0 0> <1 0 0> 0.126 228.3
Ag (mp-124) <1 0 0> <1 0 0> 0.135 228.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.143 258.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.161 228.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.167 273.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.168 193.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.169 193.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.171 319.6
Au (mp-81) <1 1 0> <1 1 0> 0.176 193.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.183 322.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.189 258.2
Al (mp-134) <1 1 0> <1 1 0> 0.197 258.2
Si (mp-149) <1 1 0> <1 1 0> 0.197 129.1
GaN (mp-804) <1 1 0> <1 1 0> 0.198 258.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.208 129.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.213 182.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.223 319.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.223 228.3
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.242 158.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.251 237.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.264 228.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.270 228.3
AlN (mp-661) <0 0 1> <1 0 0> 0.273 228.3
GaP (mp-2490) <1 1 1> <1 1 0> 0.277 258.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 52 52 0 0 0
52 116 52 0 0 0
52 52 116 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
12 -3.7 -3.7 0 0 0
-3.7 12 -3.7 0 0 0
-3.7 -3.7 12 0 0 0
0 0 0 45.2 0 0
0 0 0 0 45.2 0
0 0 0 0 0 45.2
Shear Modulus GV
26 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Pd Te Bi
Final Energy/Atom
-4.4129 eV
Corrected Energy
-52.9548 eV
-52.9548 eV = -52.9548 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616961
  • 70060

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)