material

Bi2Pt

ID:

mp-569581

DOI:

10.17188/1275166


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
Non-magnetic
Formation Energy / Atom
-0.217 eV

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

Energy Above Hull / Atom
0.030 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
12.11 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 59.9
Al2O3 (mp-1143) <1 1 1> <1 0 1> 0.000 110.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.001 323.2
InP (mp-20351) <1 1 0> <1 1 1> 0.005 301.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 284.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.006 279.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.006 284.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.008 224.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 186.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 93.3
Cu (mp-30) <1 0 0> <0 0 1> 0.014 104.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.014 349.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.014 314.7
GaN (mp-804) <1 1 0> <1 0 0> 0.015 116.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 279.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.017 194.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.017 284.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.018 303.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.018 349.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.019 209.8
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.019 161.6
Au (mp-81) <1 0 0> <1 0 0> 0.021 70.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.022 224.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.024 194.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.024 104.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.025 224.8
BN (mp-984) <0 0 1> <0 0 1> 0.026 104.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.026 224.8
AlN (mp-661) <0 0 1> <0 0 1> 0.027 59.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.028 186.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.030 186.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.031 194.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.034 256.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.035 45.0
LaF3 (mp-905) <1 0 0> <1 1 0> 0.037 161.6
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.038 258.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.042 179.8
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.043 138.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 179.8
ZnO (mp-2133) <1 0 1> <1 1 1> 0.044 215.5
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.044 83.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.046 224.8
GaN (mp-804) <1 1 1> <1 1 0> 0.047 121.2
BN (mp-984) <1 0 1> <1 0 0> 0.047 140.0
Ag (mp-124) <1 0 0> <1 0 0> 0.050 70.0
AlN (mp-661) <1 1 1> <0 0 1> 0.054 224.8
Te2W (mp-22693) <1 1 1> <0 0 1> 0.055 224.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.057 224.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.057 249.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.058 332.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 17 30 -3 0 0
17 43 30 3 0 0
30 30 51 0 0 0
-3 3 0 8 0 0
0 0 0 0 8 -3
0 0 0 0 -3 13
Compliance Tensor Sij (10-12Pa-1)
42.3 -1.8 -23.7 17.4 0 0
-1.8 42.3 -23.7 -17.4 0 0
-23.7 -23.7 47.2 0 0 0
17.4 -17.4 0 132.9 0 0
0 0 0 0 132.9 34.7
0 0 0 0 34.7 88.2
Shear Modulus GV
10 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Bi Pt
Final Energy/Atom
-4.8238 eV
Corrected Energy
-43.4143 eV
-43.4143 eV = -43.4143 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)