material

Hf2Ni

ID:

mp-861

DOI:

10.17188/1272572


Tags: Hafnium nickel (2/1) Nickel hafnium (1/2)

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
-0.344 eV

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

Energy Above Hull / Atom
0.002 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
12.85 g/cm3

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

Decomposes To
HfNi + Hf
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
I4/mcm [140]
Hall
-I 4 2c
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]
BN (mp-984) <0 0 1> <1 1 0> 0.001 142.3
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.006 284.5
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.009 47.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.011 164.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.012 328.6
KCl (mp-23193) <1 1 1> <1 1 0> 0.012 142.3
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.015 250.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.016 41.1
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.020 125.5
GaN (mp-804) <1 0 0> <1 0 0> 0.022 33.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.024 167.6
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.025 106.0
Mg (mp-153) <1 0 0> <1 0 0> 0.027 33.5
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.028 159.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.030 234.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.032 142.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.035 164.3
C (mp-48) <1 0 0> <1 0 1> 0.038 212.1
MgO (mp-1265) <1 1 1> <1 1 0> 0.039 94.8
Al (mp-134) <1 0 0> <0 0 1> 0.046 82.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.051 164.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.052 335.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.053 328.6
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.062 47.4
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.076 284.5
Te2W (mp-22693) <1 0 1> <1 0 0> 0.082 100.6
C (mp-48) <0 0 1> <0 0 1> 0.087 205.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.088 234.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.088 94.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.089 67.1
C (mp-66) <1 1 1> <1 1 0> 0.094 284.5
Ge (mp-32) <1 0 0> <0 0 1> 0.102 164.3
C (mp-66) <1 0 0> <0 0 1> 0.109 164.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.111 82.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.112 234.7
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.121 313.7
AlN (mp-661) <1 0 1> <0 0 1> 0.121 287.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.122 201.2
AlN (mp-661) <1 1 1> <1 0 0> 0.127 201.2
Te2W (mp-22693) <0 1 1> <1 0 0> 0.132 234.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.138 205.4
AlN (mp-661) <0 0 1> <0 0 1> 0.142 205.4
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.145 142.3
NaCl (mp-22862) <1 1 1> <1 1 0> 0.151 331.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.151 328.6
C (mp-48) <1 0 1> <1 0 0> 0.153 335.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.158 33.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.159 265.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.160 125.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.164 234.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
163 94 94 0 0 0
94 170 152 0 0 0
94 152 170 0 0 0
0 0 0 16 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
9.2 -2.7 -2.7 0 0 0
-2.7 29.6 -24.9 0 0 0
-2.7 -24.9 29.6 0 0 0
0 0 0 62.9 0 0
0 0 0 0 45.2 0
0 0 0 0 0 45.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
1.58
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Hf_pv
Final Energy/Atom
-8.9062 eV
Corrected Energy
-53.4374 eV
-53.4374 eV = -53.4374 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102808
  • 151466

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)