material

Zr2Al3

ID:

mp-1482

DOI:

10.17188/1190927


Tags: Zirconium aluminide (2/3) Aluminum zirconium (3/2)

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
-0.518 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
4.65 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
Fdd2 [43]
Hall
F 2 2d
Point Group
mm2
Crystal System
orthorhombic

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.014 107.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.015 107.8
GaN (mp-804) <1 1 0> <0 1 0> 0.016 234.3
GaN (mp-804) <0 0 1> <0 0 1> 0.018 53.9
CdS (mp-672) <0 0 1> <0 0 1> 0.029 107.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.032 53.9
Te2W (mp-22693) <0 1 1> <0 1 0> 0.033 234.3
C (mp-48) <0 0 1> <0 0 1> 0.034 323.3
InP (mp-20351) <1 0 0> <0 1 1> 0.049 284.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.052 107.8
LiF (mp-1138) <1 0 0> <0 1 1> 0.055 284.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.061 323.3
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.075 189.7
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.088 189.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.094 161.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.117 107.8
C (mp-66) <1 0 0> <0 1 1> 0.130 189.7
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.138 284.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.153 53.9
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.155 94.9
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.156 284.6
GaN (mp-804) <1 0 0> <0 1 0> 0.160 234.3
AlN (mp-661) <0 0 1> <0 1 0> 0.178 312.3
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.181 94.9
PbS (mp-21276) <1 0 0> <0 1 1> 0.182 284.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.190 323.3
Mg (mp-153) <1 1 0> <0 1 0> 0.206 234.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.207 269.4
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.208 78.1
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.224 189.7
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.225 189.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.236 323.3
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.246 284.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.247 215.5
Mg (mp-153) <1 0 0> <0 1 0> 0.273 234.3
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.312 94.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.320 215.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.320 323.3
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.324 94.9
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.324 269.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.329 215.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.343 134.5
WS2 (mp-224) <1 1 0> <0 1 0> 0.348 78.1
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.371 234.3
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.374 234.3
ZnO (mp-2133) <1 0 0> <0 1 1> 0.398 189.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.400 161.7
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.410 234.3
CdS (mp-672) <1 0 0> <0 1 0> 0.414 234.3
ZnO (mp-2133) <1 1 1> <0 1 0> 0.424 156.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 52 48 0 0 0
52 201 72 0 0 0
48 72 202 0 0 0
0 0 0 71 0 0
0 0 0 0 77 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
4.8 -1 -0.8 0 0 0
-1 5.9 -1.9 0 0 0
-0.8 -1.9 5.8 0 0 0
0 0 0 14.2 0 0
0 0 0 0 13.1 0
0 0 0 0 0 19.6
Shear Modulus GV
70 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Al Zr_sv
Final Energy/Atom
-6.1864 eV
Corrected Energy
-61.8640 eV
-61.8640 eV = -61.8640 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58232
  • 58233
  • 603594
  • 609705

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)