material

BaPt5

ID:

mp-811

DOI:

10.17188/1307927


Tags: Barium platinum (1/5)

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
-0.485 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
15.44 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
P6/mmm [191]
Hall
-P 6 2
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%)

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> <0 0 1> 0.001 329.9
AlN (mp-661) <0 0 1> <0 0 1> 0.004 110.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.008 192.5
TePb (mp-19717) <1 0 0> <1 0 1> 0.022 257.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.024 171.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.047 122.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.053 245.3
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.057 184.2
Ag (mp-124) <1 0 0> <1 0 1> 0.062 257.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.063 257.9
BN (mp-984) <1 1 1> <1 0 0> 0.077 269.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.082 196.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.098 329.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.104 110.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.112 196.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.126 212.4
GaN (mp-804) <1 1 0> <1 0 0> 0.131 147.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.142 297.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.147 165.0
GaN (mp-804) <1 1 1> <1 0 0> 0.149 122.6
Au (mp-81) <1 0 0> <1 0 1> 0.165 257.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.171 294.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.184 110.0
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.193 212.4
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.196 297.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.202 220.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.229 110.5
C (mp-48) <1 0 0> <1 1 1> 0.229 151.8
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.230 212.4
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.237 220.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.237 127.5
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.281 212.4
YVO4 (mp-19133) <1 1 1> <1 1 1> 0.288 253.0
Au (mp-81) <1 1 1> <1 1 1> 0.291 151.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.291 212.4
Ni (mp-23) <1 1 0> <0 0 1> 0.300 137.5
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.304 212.4
AlN (mp-661) <1 1 1> <1 1 1> 0.305 253.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.314 98.1
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.350 253.0
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.356 331.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.357 110.0
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.361 212.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.368 318.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.377 110.0
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.385 184.2
Cu (mp-30) <1 0 0> <1 0 0> 0.391 196.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.397 318.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.402 98.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.402 318.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 97 112 0 0 0
97 204 112 0 0 0
112 112 308 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
7 -2.4 -1.7 0 0 0
-2.4 7 -1.7 0 0 0
-1.7 -1.7 4.5 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 18.7
Shear Modulus GV
64 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Pt
Final Energy/Atom
-5.8522 eV
Corrected Energy
-35.1131 eV
-35.1131 eV = -35.1131 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616041
  • 58676

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)