material

ZrAlAu2
ID:

mp-864878
DOI:

10.17188/1310193

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
-0.537 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
11.50 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 76.9
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 314.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 125.6
AlN (mp-661) <0 0 1> <1 1 1> 76.9
AlN (mp-661) <1 0 1> <1 1 0> 314.0
AlN (mp-661) <1 1 0> <1 1 0> 251.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 125.6
CeO2 (mp-20194) <1 1 1> <1 1 0> 251.2
GaAs (mp-2534) <1 1 0> <1 1 0> 188.4
GaAs (mp-2534) <1 1 1> <1 1 1> 230.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 355.2
TePb (mp-19717) <1 0 0> <1 0 0> 44.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 251.2
GaSe (mp-1943) <0 0 1> <1 0 0> 310.8
BN (mp-984) <0 0 1> <1 0 0> 310.8
GaN (mp-804) <1 0 0> <1 1 0> 251.2
GaN (mp-804) <1 0 1> <1 1 0> 188.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 251.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 355.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 314.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 314.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 188.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 266.4
InAs (mp-20305) <1 0 0> <1 0 0> 355.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 188.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 230.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 251.2
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 307.7
CdTe (mp-406) <1 1 1> <1 1 1> 76.9
SiC (mp-7631) <0 0 1> <1 0 0> 222.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 188.4
CdS (mp-672) <0 0 1> <1 0 0> 355.2
CdS (mp-672) <1 0 0> <1 0 0> 222.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 307.7
MgO (mp-1265) <1 0 0> <1 0 0> 88.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 44.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 222.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 310.8
LiF (mp-1138) <1 0 0> <1 0 0> 222.0
LiF (mp-1138) <1 1 0> <1 1 0> 188.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 222.0
C (mp-66) <1 0 0> <1 0 0> 222.0
C (mp-66) <1 1 0> <1 0 0> 355.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 314.0
Mg (mp-153) <0 0 1> <1 1 0> 314.0
Mg (mp-153) <1 0 0> <1 1 0> 251.2
Mg (mp-153) <1 0 1> <1 1 0> 188.4
Mg (mp-153) <1 1 0> <1 1 0> 251.2
TePb (mp-19717) <1 1 0> <1 1 0> 62.8
TePb (mp-19717) <1 1 1> <1 1 1> 76.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
138 133 133 0 0 -0
133 138 133 0 -0 -0
133 133 138 0 -0 -0
0 0 0 37 0 0
0 -0 -0 0 37 0
-0 -0 -0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
128.5 -63 -63 0 0 0
-63 128.5 -63 0 0 0
-63 -63 128.5 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Shear Modulus GV
23 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
14.71
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmUTc2 (mp-865273) 0.0002 0.000 3
LaYbZn2 (mp-865833) 0.0002 0.000 3
CaPrZn2 (mp-866015) 0.0001 0.000 3
LiGd2Ru (mp-866058) 0.0002 0.000 3
CeCdHg2 (mp-866274) 0.0002 0.000 3
LiMgSnPd (mp-7555) 0.0023 0.000 4
LiMgSnAu (mp-7554) 0.0023 0.063 4
LiMgSbPt (mp-571584) 0.0023 0.080 4
LiMgSbPd (mp-10179) 0.0023 0.067 4
LiMgSnPt (mp-11806) 0.0023 0.000 4
MnS (mp-850100) 0.0023 0.471 2
Mg3Pa (mp-978291) 0.0023 0.359 2
MgRe3 (mp-977283) 0.0023 0.257 2
PmAg3 (mp-862878) 0.0022 0.000 2
HfCu3 (mp-865176) 0.0023 0.064 2
Br (mp-673171) 0.0023 0.616 1
Ti (mp-73) 0.0023 0.114 1
I (mp-684663) 0.0023 0.455 1
Cr (mp-90) 0.0023 0.000 1
Bi (mp-568610) 0.0023 0.153 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: Zr_sv Al Au
Final Energy/Atom
-5.2481 eV
Corrected Energy
-20.9924 eV
-20.9924 eV = -20.9924 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)