material

NiAu3

ID:

mp-976806

DOI:

10.17188/1315355


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
0.089 eV

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

Energy Above Hull / Atom
0.089 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
16.53 g/cm3

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

Decomposes To
Au + Ni
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.001 167.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.006 322.3
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.013 269.0
BN (mp-984) <0 0 1> <1 0 0> 0.018 186.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.022 319.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.027 322.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.031 111.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.032 192.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.032 132.9
AlN (mp-661) <1 0 1> <1 0 0> 0.037 53.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.038 231.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.038 361.9
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.040 154.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.043 319.0
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.044 192.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.044 132.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.047 345.6
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.048 215.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.049 138.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.055 26.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.063 319.0
Cu (mp-30) <1 1 0> <1 0 0> 0.063 186.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.073 184.2
Ni (mp-23) <1 1 0> <1 1 0> 0.075 138.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.075 27.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.077 194.9
C (mp-48) <0 0 1> <0 0 1> 0.081 83.5
AlN (mp-661) <0 0 1> <0 0 1> 0.089 111.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.090 276.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.091 194.9
MgO (mp-1265) <1 1 1> <1 0 1> 0.092 346.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.097 27.8
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.097 212.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.097 184.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.099 55.7
Ni (mp-23) <1 0 0> <0 0 1> 0.099 194.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.103 186.1
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.105 77.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.105 132.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.109 186.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.114 55.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.118 184.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.122 115.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.123 186.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.127 186.1
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.135 161.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.137 319.0
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.138 346.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.140 184.2
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.146 215.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 139 117 0 0 0
139 182 117 -0 -0 0
117 117 207 -0 -0 0
0 0 -0 15 0 -0
0 0 -0 0 15 -0
0 0 0 0 -0 21
Compliance Tensor Sij (10-12Pa-1)
14.3 -9.1 -3 0 0 0
-9.1 14.3 -3 0 0 0
-3 -3 8.2 0 0 0
0 0 0 68.2 0 0
0 0 0 0 68.2 0
0 0 0 0 0 46.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Au
Final Energy/Atom
-3.8106 eV
Corrected Energy
-30.4848 eV
-30.4848 eV = -30.4848 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)