material

BPt3
ID:

mp-861943
DOI:

10.17188/1309332

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
-0.026 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
16.20 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
KCl (mp-23193) <1 1 0> <1 0 1> -0.409 291.3
PbSe (mp-2201) <1 0 0> <1 0 1> -0.340 194.2
GaSb (mp-1156) <1 0 0> <1 0 1> -0.337 194.2
CdSe (mp-2691) <1 0 0> <1 0 1> -0.327 194.2
YAlO3 (mp-3792) <1 1 0> <1 0 1> -0.230 339.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -0.151 221.8
LiAlO2 (mp-3427) <1 1 0> <1 1 1> -0.109 279.9
MgF2 (mp-1249) <1 1 1> <1 0 1> -0.106 242.7
ZnO (mp-2133) <1 0 1> <0 0 1> -0.106 221.8
BaF2 (mp-1029) <1 1 0> <0 0 1> -0.055 221.8
Te2Mo (mp-602) <1 0 1> <0 0 1> -0.024 221.8
Cu (mp-30) <1 0 0> <0 0 1> -0.008 133.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 133.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.002 273.2
Mg (mp-153) <0 0 1> <1 0 0> 0.002 78.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.003 307.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.004 273.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.004 273.2
Ni (mp-23) <1 1 1> <1 0 0> 0.005 256.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 133.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 177.5
Mg (mp-153) <1 1 1> <1 1 0> 0.009 273.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.009 133.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.010 221.8
WS2 (mp-224) <1 1 1> <1 0 0> 0.014 78.9
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.015 118.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.016 204.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.020 307.4
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.026 118.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.031 78.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.034 78.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.035 157.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.035 78.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.042 256.4
C (mp-66) <1 1 0> <1 0 1> 0.044 145.6
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.044 136.6
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.045 216.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.056 138.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.062 221.8
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.068 307.4
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.069 157.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.069 197.2
Si (mp-149) <1 1 0> <1 0 0> 0.079 256.4
C (mp-48) <0 0 1> <0 0 1> 0.080 133.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.084 256.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.090 136.6
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.090 295.8
AlN (mp-661) <1 0 1> <1 0 0> 0.097 177.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.099 157.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.099 236.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
138 217 128 -0 -0 0
217 138 128 -0 0 0
128 128 433 0 0 0
-0 -0 0 20 0 0
-0 0 0 0 20 -0
0 0 0 -0 -0 -40
Compliance Tensor Sij (10-12Pa-1)
-4.5 8.1 -1.1 0 0 0
8.1 -4.5 -1.1 0 0 0
-1.1 -1.1 2.9 0 0 0
0 0 0 48.9 0 0
0 0 0 0 48.9 0
0 0 0 0 0 -25.3
Shear Modulus GV
16 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
-4.02
Poisson's Ratio
0.37

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PrI3 (mp-862800) 0.3559 0.000 2
AcI3 (mp-861867) 0.3732 0.000 2
NiH3 (mp-973963) 0.3490 0.230 2
HoBr3 (mp-977375) 0.4248 0.000 2
Au3O (mp-984358) 0.2964 0.384 2
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
20
U Values
--
Pseudopotentials
VASP PAW: B Pt
Final Energy/Atom
-6.2368 eV
Corrected Energy
-49.8946 eV
-49.8946 eV = -49.8946 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)