material

Zr4Al3

ID:

mp-12752

DOI:

10.17188/1189164


Tags: Zirconium aluminium (4/3) Zirconium aluminide (4/3)

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
-0.459 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
5.32 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
P6/mmm [191]
Hall
-P 6 2
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%)

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 77.1
Ge (mp-32) <1 0 0> <1 0 0> 0.021 265.4
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.024 306.5
Cu (mp-30) <1 0 0> <1 0 0> 0.025 118.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.028 147.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.031 265.4
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.032 306.5
Al (mp-134) <1 0 0> <1 0 0> 0.037 147.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.052 265.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.053 255.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.053 265.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.080 147.5
BN (mp-984) <0 0 1> <0 0 1> 0.081 102.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.088 334.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.094 180.0
AlN (mp-661) <0 0 1> <0 0 1> 0.095 25.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.096 180.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.115 77.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.117 180.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.118 180.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.122 273.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.134 235.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.139 294.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.140 77.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.149 235.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.149 25.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.151 147.5
Al (mp-134) <1 1 1> <0 0 1> 0.169 334.2
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.176 153.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.177 29.5
TiO2 (mp-390) <1 1 1> <1 0 1> 0.183 273.9
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.186 195.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.188 235.9
Si (mp-149) <1 0 0> <1 0 0> 0.188 29.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.232 88.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.233 265.4
Mg (mp-153) <1 0 0> <1 0 0> 0.235 265.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.242 147.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.256 324.4
GaN (mp-804) <1 0 0> <1 0 0> 0.260 265.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.269 147.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.273 77.1
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.281 117.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.284 29.5
Mg (mp-153) <1 0 1> <0 0 1> 0.285 282.8
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.285 128.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.286 324.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.286 147.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.286 324.4
WS2 (mp-224) <1 1 0> <1 0 1> 0.331 78.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
218 43 61 0 0 0
43 218 61 0 0 0
61 61 208 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.6 -1.3 0 0 0
-0.6 5.1 -1.3 0 0 0
-1.3 -1.3 5.6 0 0 0
0 0 0 14.3 0 0
0 0 0 0 14.3 0
0 0 0 0 0 11.4
Shear Modulus GV
77 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Zr_sv
Final Energy/Atom
-6.9499 eV
Corrected Energy
-48.6493 eV
-48.6493 eV = -48.6493 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150529
  • 609740
  • 603486
  • 609695

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)