material

ZrAl3

ID:

mp-569775

DOI:

10.17188/1275249


Tags: Aluminium zirconium (3/1)

Material Details

Final Magnetic Moment
0.022 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
-0.465 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.020 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
4.12 g/cm3

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

Decomposes To
ZrAl3
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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 152.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.002 204.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.003 214.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.004 262.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 152.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.004 135.1
BN (mp-984) <0 0 1> <1 1 1> 0.007 87.7
C (mp-48) <0 0 1> <1 1 1> 0.012 204.7
GaN (mp-804) <0 0 1> <1 1 1> 0.014 117.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.018 87.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.019 337.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.021 152.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.021 214.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.027 262.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.030 152.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.030 214.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.032 87.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.033 304.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.040 87.7
Mg (mp-153) <1 1 1> <1 0 0> 0.047 270.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.049 95.5
C (mp-66) <1 1 0> <1 1 0> 0.052 71.6
C (mp-66) <1 1 1> <1 1 1> 0.053 87.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.060 152.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.061 214.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.062 304.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.066 310.5
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.066 87.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.069 214.9
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.070 262.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.076 95.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.078 320.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.087 67.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.089 204.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.089 95.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.090 117.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.093 152.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.095 152.0
Si (mp-149) <1 1 1> <1 1 1> 0.096 204.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.100 135.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.102 16.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.104 23.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.105 29.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.106 304.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.114 238.8
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.116 234.0
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.123 167.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.124 310.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.128 219.5
C (mp-48) <1 1 1> <1 1 0> 0.129 167.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 62 62 0 0 0
62 177 62 0 0 0
62 62 177 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.8 -1.8 0 0 0
-1.8 6.9 -1.8 0 0 0
-1.8 -1.8 6.9 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.7
Shear Modulus GV
64 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Al
Final Energy/Atom
-5.4129 eV
Corrected Energy
-21.6517 eV
-21.6517 eV = -21.6517 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 609709

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)