material

SbTePd
ID:

mp-10850
DOI:

10.17188/1187396

Tags: Testibiopalladite Palladium antimonide 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
NM
Formation Energy / Atom
-0.374 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
8.07 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

Electronic Structure

Topological data for ICSD ID 93906 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 229.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 187.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 305.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 44.1
AlN (mp-661) <0 0 1> <1 1 1> 0.001 76.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.004 76.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.004 62.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 44.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.007 229.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.007 187.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.008 308.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.009 76.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.009 62.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.010 44.1
Ge (mp-32) <1 1 1> <1 1 1> 0.011 229.2
Ge (mp-32) <1 1 0> <1 1 0> 0.011 187.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.012 76.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.012 220.5
Ni (mp-23) <1 0 0> <1 0 0> 0.014 220.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.017 76.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.017 305.6
InP (mp-20351) <1 0 0> <1 0 0> 0.022 176.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.034 352.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.043 220.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.044 249.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.045 187.1
Cu (mp-30) <1 0 0> <1 0 0> 0.047 220.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.057 187.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.060 308.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.061 308.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.062 308.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.067 124.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.082 176.4
Cu (mp-30) <1 1 0> <1 0 0> 0.087 352.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.087 352.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.097 220.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.116 187.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.117 187.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.126 62.4
Al (mp-134) <1 1 0> <1 1 0> 0.131 187.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.131 352.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.134 311.9
Au (mp-81) <1 0 0> <1 0 0> 0.136 88.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.146 311.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.147 229.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.157 264.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.158 352.9
C (mp-66) <1 0 0> <1 0 0> 0.162 220.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.167 220.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.170 187.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
134 54 54 0 0 0
54 134 54 0 0 0
54 54 134 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.8 -2.8 0 0 0
-2.8 9.7 -2.8 0 0 0
-2.8 -2.8 9.7 0 0 0
0 0 0 37.5 0 0
0 0 0 0 37.5 0
0 0 0 0 0 37.5
Shear Modulus GV
32 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiTePd (mp-29011) 0.1166 0.000 3
NiAsSe (mp-10846) 0.1209 0.000 3
NiSbSe (mp-10847) 0.1277 0.000 3
BiTePt (mp-29638) 0.1258 0.000 3
SbIrSe (mp-1095507) 0.1185 0.000 3
Li2VSi3O8 (mp-767616) 0.5956 0.092 4
Li3Ni(SbO3)4 (mp-849457) 0.6026 0.065 4
Mg2VWO6 (mvc-5881) 0.5834 0.018 4
Mg2CrWO6 (mvc-5960) 0.5814 0.047 4
InNi2SbO6 (mp-1078367) 0.5720 0.000 4
Sb2Pt (mp-562) 0.1171 0.000 2
CoSe2 (mp-22309) 0.1025 0.019 2
Sb2Pd (mp-1356) 0.1021 0.000 2
Te2Ru (mp-1848) 0.1033 0.006 2
Te2Os (mp-2142) 0.1065 0.000 2
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7461 0.061 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7402 5.876 5
Li4Fe2TeWO12 (mp-768021) 0.7110 0.083 5
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: Sb Te Pd
Final Energy/Atom
-4.5236 eV
Corrected Energy
-56.7390 eV
Uncorrected energy = -54.2830 eV Composition-based energy adjustment (-0.192 eV/atom x 4.0 atoms) = -0.7680 eV Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV Corrected energy = -56.7390 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 93906
Submitted by
User remarks:
  • Testibiopalladite
  • Palladium antimonide telluride (1/1/1)

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)