material

BiTePt

ID:

mp-29638

DOI:

10.17188/1204125


Tags: Maslovite Platinum telluride bismuthide (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
-0.337 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
11.41 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 42549 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%)

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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 79.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 79.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.004 129.4
Mg (mp-153) <0 0 1> <1 1 1> 0.006 79.2
LaF3 (mp-905) <0 0 1> <1 1 1> 0.015 316.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.018 228.7
C (mp-66) <1 0 0> <1 0 0> 0.025 228.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.027 129.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.027 228.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.048 323.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.050 316.9
Mg (mp-153) <1 1 0> <1 1 0> 0.057 258.8
Ag (mp-124) <1 1 0> <1 1 0> 0.064 194.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.066 158.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.068 79.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.078 91.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.085 323.5
Au (mp-81) <1 0 0> <1 0 0> 0.098 228.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.099 129.4
GaN (mp-804) <0 0 1> <1 1 0> 0.115 323.5
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.122 258.8
Si (mp-149) <1 1 1> <1 1 0> 0.123 258.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.125 258.8
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.139 316.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.143 228.7
Ni (mp-23) <1 1 0> <1 1 0> 0.144 194.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.153 274.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.154 258.8
Au (mp-81) <1 1 0> <1 1 0> 0.158 194.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.175 323.5
GaN (mp-804) <1 1 0> <1 1 0> 0.182 258.8
CdS (mp-672) <0 0 1> <1 1 1> 0.182 316.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.186 183.0
Ag (mp-124) <1 0 0> <1 0 0> 0.209 228.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.219 183.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.241 194.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.242 194.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.247 320.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.248 158.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.260 258.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.269 274.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.285 258.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.289 320.2
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.290 158.5
Al (mp-134) <1 1 0> <1 1 0> 0.292 258.8
Si (mp-149) <1 1 0> <1 1 0> 0.292 129.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.306 129.4
C (mp-48) <0 0 1> <1 0 0> 0.330 320.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.338 129.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.342 228.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
138 60 60 0 0 0
60 138 60 0 0 0
60 60 138 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
9.8 -3 -3 0 0 0
-3 9.8 -3 0 0 0
-3 -3 9.8 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Shear Modulus GV
33 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiTePd (mp-29011) 0.0108 0.000 3
NiSbSe (mp-10847) 0.0695 0.000 3
SbTePd (mp-10850) 0.1258 0.000 3
BiPdSe (mp-1095370) 0.1911 0.000 3
SbIrSe (mp-1095507) 0.2300 0.000 3
Li3Ni(SbO3)4 (mp-849457) 0.5425 0.065 4
Mg2VWO6 (mvc-5881) 0.5187 0.018 4
Mg2MoWO6 (mvc-5910) 0.5433 0.031 4
Mg2CrWO6 (mvc-5960) 0.5184 0.047 4
InNi2SbO6 (mp-1078367) 0.5166 0.000 4
Te2Ru (mp-1848) 0.1522 0.006 2
Te2Os (mp-2142) 0.1450 0.000 2
Bi2Pt (mp-22864) 0.1160 0.009 2
MnSe2 (mp-21321) 0.1208 0.043 2
Te2Rh (mp-754) 0.1357 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.6390 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.7283 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.6861 0.054 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: Bi Te Pt
Final Energy/Atom
-4.7041 eV
Corrected Energy
-56.4493 eV
-56.4493 eV = -56.4493 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42549
Submitted by
User remarks:
  • Maslovite
  • Platinum telluride bismuthide (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)