material

HfNi3

ID:

mp-7285

DOI:

10.17188/1287637


Tags: Hafnium nickel (1/3) - alpha

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
-0.538 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
11.44 g/cm3

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

Decomposes To
HfNi3
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.004 288.4
C (mp-66) <1 1 1> <0 0 1> 0.005 288.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.011 288.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.016 168.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.017 168.3
GaN (mp-804) <1 0 0> <1 0 0> 0.030 101.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.040 288.4
Mg (mp-153) <1 1 0> <0 0 1> 0.052 144.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.053 192.3
Mg (mp-153) <0 0 1> <0 0 1> 0.065 168.3
CdS (mp-672) <0 0 1> <0 0 1> 0.075 288.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.089 336.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.089 48.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.094 192.3
GaN (mp-804) <0 0 1> <0 0 1> 0.114 168.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.115 192.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.125 144.2
Mg (mp-153) <1 0 0> <1 0 0> 0.142 101.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.155 175.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.169 312.5
ZnO (mp-2133) <1 1 0> <1 0 1> 0.170 208.7
BN (mp-984) <0 0 1> <0 0 1> 0.178 72.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.230 288.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.234 360.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.241 288.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.248 24.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.262 72.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.268 312.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.283 168.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.285 312.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.295 203.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.296 312.5
GaN (mp-804) <1 1 0> <0 0 1> 0.313 144.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.336 312.5
SiC (mp-7631) <1 1 0> <0 0 1> 0.354 240.4
AlN (mp-661) <1 1 1> <1 0 0> 0.363 203.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.368 96.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.375 168.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.391 360.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.395 203.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.398 120.2
CdS (mp-672) <1 0 1> <0 0 1> 0.411 360.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.413 312.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.434 24.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.448 192.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.453 101.5
BN (mp-984) <1 0 1> <0 0 1> 0.455 216.3
C (mp-48) <1 0 0> <1 0 1> 0.467 208.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.478 312.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
299 121 116 -7 0 0
121 299 116 7 0 -0
116 116 323 0 0 0
-7 7 0 70 0 0
0 0 0 0 70 -7
0 0 0 0 -7 89
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.4 -1.1 0.5 0 0
-1.4 4.3 -1.1 -0.5 0 0
-1.1 -1.1 3.9 0 0 0
0.5 -0.5 0 14.4 0 0
0 0 0 0 14.4 1.1
0 0 0 0 1.1 11.3
Shear Modulus GV
84 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Hf_pv
Final Energy/Atom
-7.3589 eV
Corrected Energy
-88.3067 eV
-88.3067 eV = -88.3067 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2414

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)