material

NiPt

ID:

mp-945

DOI:

10.17188/1313228


Tags: Nickel platinum (1/1)

Material Details

Final Magnetic Moment
2.147 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
-0.100 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
15.72 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge (mp-32) <1 0 0> <0 0 1> 0.002 66.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 153.4
BN (mp-984) <1 1 0> <1 1 0> 0.006 167.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.007 66.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.010 125.5
Te2W (mp-22693) <1 1 0> <1 1 0> 0.010 111.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.013 66.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.013 155.2
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.014 223.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.016 138.1
KCl (mp-23193) <1 0 0> <1 0 1> 0.021 123.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.024 94.7
Cu (mp-30) <1 1 0> <1 1 0> 0.029 55.8
Cu (mp-30) <1 0 0> <1 0 0> 0.030 39.5
LiF (mp-1138) <1 1 0> <1 1 1> 0.032 47.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.034 125.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.035 66.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.036 110.9
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.037 142.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.045 157.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.045 157.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.049 177.4
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.055 140.4
AlN (mp-661) <0 0 1> <0 0 1> 0.061 59.1
Ge (mp-32) <1 1 1> <1 1 1> 0.064 173.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.072 125.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.075 66.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.075 138.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.079 172.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.081 229.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.084 110.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.085 184.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.086 111.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.095 125.5
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.098 49.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.102 157.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.106 184.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.108 138.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.110 125.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.110 214.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.115 295.7
GaSe (mp-1943) <0 0 1> <1 1 0> 0.120 125.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.122 29.6
Cu (mp-30) <1 1 1> <1 0 1> 0.126 295.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.128 184.8
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.132 140.4
Si (mp-149) <1 0 0> <0 0 1> 0.133 29.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.139 173.6
Mg (mp-153) <1 0 1> <0 0 1> 0.154 170.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.163 157.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
348 131 173 0 0 0
131 348 173 0 0 0
173 173 275 0 0 0
0 0 0 120 0 0
0 0 0 0 120 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.4 -2.4 0 0 0
-0.4 4.2 -2.4 0 0 0
-2.4 -2.4 6.7 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.3 0
0 0 0 0 0 14.2
Shear Modulus GV
95 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
213 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
213 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Pt
Final Energy/Atom
-6.0159 eV
Corrected Energy
-24.0636 eV
-24.0636 eV = -24.0636 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 646297
  • 646300
  • 646299
  • 105316

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)