material

BPt

ID:

mp-2192

DOI:

10.17188/1197252

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.
  3. Large change in b lattice parameter during relaxation.

Tags: Platinum boride (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
Unknown
Formation Energy / Atom
0.062 eV

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

Energy Above Hull / Atom
0.079 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
15.26 g/cm3

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

Decomposes To
B + BPt3
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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 232.5
AlN (mp-661) <0 0 1> <0 0 1> 0.000 110.1
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.010 214.4
Ni (mp-23) <1 1 1> <0 0 1> 0.020 85.6
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.026 257.9
BN (mp-984) <0 0 1> <0 0 1> 0.027 48.9
C (mp-48) <1 1 0> <1 0 0> 0.027 234.0
C (mp-48) <0 0 1> <0 0 1> 0.028 36.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.031 214.6
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.033 276.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.034 159.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.035 195.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.035 159.1
LiF (mp-1138) <1 0 0> <1 1 1> 0.038 134.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.038 262.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.039 234.0
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.042 73.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.044 190.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.060 206.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.062 166.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.062 123.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.063 214.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.065 134.6
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.073 214.4
CdS (mp-672) <1 1 0> <1 0 0> 0.081 247.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.082 183.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.084 183.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.088 159.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.090 123.9
LaF3 (mp-905) <0 0 1> <1 0 0> 0.091 137.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.094 256.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.095 183.5
TiO2 (mp-390) <1 0 0> <1 0 1> 0.096 36.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.101 123.9
Ge (mp-32) <1 1 1> <0 0 1> 0.102 232.5
Al (mp-134) <1 1 1> <0 0 1> 0.103 85.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.104 262.3
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.105 143.1
MgO (mp-1265) <1 1 0> <1 0 1> 0.108 128.9
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 0.110 214.4
GaN (mp-804) <1 1 0> <1 0 1> 0.110 147.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.114 123.9
LaF3 (mp-905) <1 1 0> <1 0 0> 0.115 275.3
Al (mp-134) <1 1 0> <0 0 1> 0.115 183.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.119 221.0
AlN (mp-661) <1 1 1> <1 1 0> 0.119 143.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.126 183.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.131 85.6
Ni (mp-23) <1 0 0> <1 0 0> 0.140 123.9
C (mp-48) <1 0 0> <1 1 1> 0.146 214.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
333 222 238 0 0 0
222 333 238 0 0 0
238 238 297 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
7.4 -1.7 -4.6 0 0 0
-1.7 7.4 -4.6 0 0 0
-4.6 -4.6 10.6 0 0 0
0 0 0 21.3 0 0
0 0 0 0 21.3 0
0 0 0 0 0 18
Shear Modulus GV
48 GPa
Bulk Modulus KV
262 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
262 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
262 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: B Pt
Final Energy/Atom
-6.3049 eV
Corrected Energy
-25.2194 eV
-25.2194 eV = -25.2194 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615210
  • 24363

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)