material

ZrAlNi2

ID:

mp-3944

DOI:

10.17188/1207659


Tags: High pressure experimental phase Aluminium zirconium nickel (1/1/2) Aluminium nickel zirconium (1/2/1)

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
Non-magnetic
Formation Energy / Atom
-0.595 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
6.80 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 260.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 212.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 150.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.006 225.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.006 262.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 187.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.008 260.2
Si (mp-149) <1 0 0> <1 0 0> 0.015 150.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.016 212.4
Mg (mp-153) <1 1 0> <1 1 0> 0.017 318.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.019 150.2
Ge (mp-32) <1 0 0> <1 0 0> 0.020 300.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.020 260.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.020 262.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.020 260.2
BN (mp-984) <0 0 1> <1 0 0> 0.021 262.9
Cu (mp-30) <1 0 0> <1 0 0> 0.027 338.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.030 65.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.034 318.7
Mg (mp-153) <1 1 1> <1 0 0> 0.039 150.2
GaN (mp-804) <1 1 0> <1 1 0> 0.043 318.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.045 187.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.049 65.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.050 195.1
GaN (mp-804) <1 0 1> <1 1 0> 0.054 265.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.056 260.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.056 150.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.060 187.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.061 195.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.061 159.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.062 150.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.065 187.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.065 195.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.067 300.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.068 260.2
AlN (mp-661) <0 0 1> <1 1 1> 0.071 260.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.081 262.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.089 195.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.089 262.9
C (mp-66) <1 0 0> <1 1 0> 0.098 265.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.109 262.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.110 300.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.111 265.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.119 150.2
Cu (mp-30) <1 1 0> <1 1 0> 0.129 318.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.132 195.1
Al (mp-134) <1 1 1> <1 1 1> 0.132 195.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.134 159.3
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.151 187.8
LaF3 (mp-905) <1 0 0> <1 1 1> 0.160 325.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 122 122 0 0 0
122 202 122 0 0 0
122 122 202 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
9 -3.4 -3.4 0 0 0
-3.4 9 -3.4 0 0 0
-3.4 -3.4 9 0 0 0
0 0 0 25.8 0 0
0 0 0 0 25.8 0
0 0 0 0 0 25.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiIn2Pd (mp-20801) 0.0000 0.000 3
TaGaNi2 (mp-21175) 0.0000 0.004 3
Li2GaPt (mp-3726) 0.0000 0.000 3
MnCu2Sb (mp-16320) 0.0000 0.240 3
DyInAg2 (mp-20898) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SmMg3 (mp-30779) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.048 2
LiZn (mp-1934) 0.0000 0.000 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Pr (mp-63) 0.0000 0.133 1
He (mp-23158) 0.0000 0.000 1
Mo (mp-129) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.620 1
Tb (mp-11446) 0.0000 0.143 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv Zr_sv
Final Energy/Atom
-6.5598 eV
Corrected Energy
-26.2394 eV
-26.2394 eV = -26.2394 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608973
  • 58081
  • 608968
  • 608975
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium nickel zirconium (1/2/1)

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)