material

BaPPt

ID:

mp-21236

DOI:

10.17188/1196509


Tags: Barium platinum phosphide (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
Unknown
Formation Energy / Atom
-1.085 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
8.30 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

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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.001 76.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 43.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.002 62.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.002 76.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.003 186.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.003 228.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 219.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.005 43.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.005 62.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.006 76.0
AlN (mp-661) <0 0 1> <1 1 1> 0.011 76.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.013 43.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.015 124.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.015 304.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.016 186.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.016 307.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.016 228.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.019 307.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.019 307.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 351.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.030 219.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.045 175.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.046 351.0
Au (mp-81) <1 0 0> <1 0 0> 0.049 87.8
Al (mp-134) <1 1 0> <1 1 0> 0.050 186.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.058 304.0
Ge (mp-32) <1 1 0> <1 1 0> 0.059 186.2
Ge (mp-32) <1 1 1> <1 1 1> 0.059 228.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.060 62.1
Ni (mp-23) <1 0 0> <1 0 0> 0.062 219.4
C (mp-66) <1 0 0> <1 0 0> 0.064 219.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.065 304.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.070 351.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.073 76.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.075 304.0
InP (mp-20351) <1 0 0> <1 0 0> 0.078 175.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.090 307.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.094 219.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.098 351.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.103 248.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.106 186.2
Cu (mp-30) <1 1 0> <1 0 0> 0.106 351.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.108 186.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.110 219.4
Cu (mp-30) <1 0 0> <1 0 0> 0.120 219.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.122 43.9
Ag (mp-124) <1 0 0> <1 0 0> 0.124 87.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.124 186.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.126 186.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.127 304.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 64 64 0 0 0
64 110 64 0 0 0
64 64 110 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
15.9 -5.9 -5.9 0 0 0
-5.9 15.9 -5.9 0 0 0
-5.9 -5.9 15.9 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Shear Modulus GV
32 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: P Ba_sv Pt
Final Energy/Atom
-5.5475 eV
Corrected Energy
-66.5701 eV
-66.5701 eV = -66.5701 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59191

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)