material

Bi2Pt
ID:

mp-22864
DOI:

10.17188/1199030

Tags: Insizwaite Platinum bismutide (1/2) Platinum bismuth (1/2) - alpha Platinum bismuthide (1/2)

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
-0.238 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.009 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
12.76 g/cm3

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

Decomposes To
Bi2Pt
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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 42567 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane 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]
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.003 161.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.003 132.1
GaN (mp-804) <0 0 1> <1 1 1> 0.007 80.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.008 242.6
C (mp-66) <1 1 0> <1 1 0> 0.009 198.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.019 280.2
GaN (mp-804) <1 1 0> <1 1 0> 0.022 264.1
Au (mp-81) <1 1 0> <1 1 0> 0.029 198.1
CdS (mp-672) <1 1 0> <1 1 0> 0.035 198.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.042 280.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.046 264.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.053 186.8
Cu (mp-30) <1 0 0> <1 0 0> 0.054 233.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.060 280.2
CdS (mp-672) <0 0 1> <1 1 1> 0.081 242.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.089 80.9
Ag (mp-124) <1 1 0> <1 1 0> 0.096 198.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.098 242.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.107 264.1
BN (mp-984) <1 0 0> <1 0 0> 0.112 233.5
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.119 161.7
InP (mp-20351) <1 1 1> <1 1 1> 0.127 242.6
InP (mp-20351) <1 1 0> <1 1 0> 0.129 198.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.131 264.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.132 186.8
Mg (mp-153) <1 1 0> <1 1 0> 0.154 264.1
C (mp-66) <1 0 0> <1 0 0> 0.169 233.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.171 330.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.183 264.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.186 326.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.192 330.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.199 326.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.202 198.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.238 264.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.250 140.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.258 326.8
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.272 330.2
Al (mp-134) <1 1 1> <1 0 0> 0.297 140.1
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.300 161.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.314 233.5
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.332 161.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.345 233.5
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.365 161.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.375 132.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.383 330.2
Si (mp-149) <1 1 1> <1 1 0> 0.393 264.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.404 186.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.407 264.1
NaCl (mp-22862) <1 1 1> <1 0 0> 0.410 280.2
Mg (mp-153) <0 0 1> <1 0 0> 0.430 233.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
125 60 60 0 0 0
60 125 60 0 0 0
60 60 125 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
11.5 -3.7 -3.7 0 0 0
-3.7 11.5 -3.7 0 0 0
-3.7 -3.7 11.5 0 0 0
0 0 0 54.4 0 0
0 0 0 0 54.4 0
0 0 0 0 0 54.4
Shear Modulus GV
24 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiTePd (mp-29011) 0.1125 0.000 3
NiSbSe (mp-10847) 0.1600 0.000 3
SbTePd (mp-10850) 0.1467 0.000 3
BiTePt (mp-29638) 0.1160 0.000 3
BiPdSe (mp-1095370) 0.2339 0.000 3
Li3Ni(SbO3)4 (mp-849457) 0.5510 0.065 4
Mg2VWO6 (mvc-5881) 0.5336 0.023 4
Mg2MoWO6 (mvc-5910) 0.5540 0.033 4
Mg2CrWO6 (mvc-5960) 0.5250 0.672 4
InNi2SbO6 (mp-1078367) 0.5185 0.000 4
Sb2Pd (mp-1356) 0.0998 0.000 2
Te2Ru (mp-1848) 0.0872 0.006 2
Te2Os (mp-2142) 0.0754 0.000 2
MnSe2 (mp-21321) 0.0489 0.043 2
Te2Rh (mp-754) 0.0841 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.6553 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.7478 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.7047 0.056 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 Pt
Final Energy/Atom
-4.8550 eV
Corrected Energy
-58.2604 eV
-58.2604 eV = -58.2604 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 77111
  • 616982
  • 42567
  • 42568
Submitted by
User remarks:
  • Insizwaite
  • Platinum bismutide (1/2)

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)