material

ZrAlNi

ID:

mp-5723

DOI:

10.17188/1276395


Tags: Zirconium nickel aluminium (1/1/1) Aluminum nickel zirconium (1/1/1) Aluminium nickel zirconium (1/1/1) Aluminium zirconium nickel (1/1/1)

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
-0.646 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
6.08 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 164.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 164.4
InAs (mp-20305) <1 0 0> <1 0 1> 0.013 190.9
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.015 190.9
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.016 238.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.017 287.7
Si (mp-149) <1 0 0> <1 0 1> 0.017 238.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.026 164.4
C (mp-48) <0 0 1> <0 0 1> 0.026 164.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.041 315.6
SiC (mp-7631) <1 0 0> <1 1 1> 0.049 235.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.051 294.3
Ni (mp-23) <1 1 0> <1 0 0> 0.054 121.4
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.066 176.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.068 291.3
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.068 168.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.070 210.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.082 72.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.085 126.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.085 123.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.087 123.3
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.093 190.9
AlN (mp-661) <0 0 1> <1 0 0> 0.096 169.9
CdSe (mp-2691) <1 0 0> <1 0 1> 0.104 190.9
CdS (mp-672) <0 0 1> <0 0 1> 0.109 287.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.110 218.5
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.111 294.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.113 123.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.113 267.0
Si (mp-149) <1 1 0> <1 1 1> 0.116 294.0
ZnO (mp-2133) <1 0 1> <1 1 1> 0.117 58.8
SiC (mp-11714) <1 1 1> <1 0 0> 0.127 218.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.128 218.5
GaSb (mp-1156) <1 0 0> <1 0 1> 0.142 190.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.154 123.3
Mg (mp-153) <0 0 1> <0 0 1> 0.159 164.4
InP (mp-20351) <1 0 0> <1 1 0> 0.168 210.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.170 190.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.172 287.7
C (mp-66) <1 0 0> <1 1 0> 0.174 126.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.175 235.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.187 210.2
ZnO (mp-2133) <1 1 0> <1 0 1> 0.199 238.7
PbSe (mp-2201) <1 0 0> <1 0 1> 0.199 190.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.203 143.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.207 205.5
GaP (mp-2490) <1 0 0> <1 0 1> 0.223 238.7
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.232 287.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.245 123.3
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.250 252.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
228 73 115 0 0 0
73 228 115 0 0 0
115 115 186 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
6.4 -0.1 -3.9 0 0 0
-0.1 6.4 -3.9 0 0 0
-3.9 -3.9 10.2 0 0 0
0 0 0 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 12.9
Shear Modulus GV
76 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv Zr_sv
Final Energy/Atom
-6.6704 eV
Corrected Energy
-60.0333 eV
-60.0333 eV = -60.0333 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58080
  • 152131
  • 106999
  • 608967
  • 410399

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)