material

ZrAlPd2
ID:

mp-541047
DOI:

10.17188/1264928

Tags: Aluminium palladium 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
NM
Formation Energy / Atom
-0.803 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
8.14 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

Electronic Structure

Topological data for ICSD ID 58122 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 208.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 289.4
Ni (mp-23) <1 0 0> <1 0 0> 0.002 208.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 83.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 208.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.010 289.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.015 177.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.021 334.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.022 334.2
CdS (mp-672) <1 1 1> <1 0 0> 0.027 208.9
C (mp-66) <1 0 0> <1 0 0> 0.028 167.1
C (mp-66) <1 1 1> <1 1 1> 0.029 289.4
CdS (mp-672) <0 0 1> <1 1 1> 0.029 289.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.031 144.7
Ge (mp-32) <1 0 0> <1 0 0> 0.031 167.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.035 177.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.040 289.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.042 177.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.042 177.2
C (mp-48) <0 0 1> <1 1 0> 0.045 236.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.062 208.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.077 292.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.078 177.2
Mg (mp-153) <0 0 1> <1 1 0> 0.089 177.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.090 167.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.102 118.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.103 177.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.105 292.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.116 217.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.117 292.4
SiC (mp-11714) <0 0 1> <1 1 0> 0.118 295.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.123 167.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.125 125.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.128 177.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.128 236.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.128 295.4
GaN (mp-804) <0 0 1> <1 1 0> 0.133 177.2
AlN (mp-661) <1 0 1> <1 1 0> 0.135 177.2
C (mp-48) <1 0 0> <1 0 0> 0.138 250.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.141 167.1
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.163 59.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.165 177.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.168 208.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.171 118.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.180 250.7
BN (mp-984) <1 0 0> <1 0 0> 0.181 292.4
BN (mp-984) <0 0 1> <1 1 0> 0.182 295.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.189 236.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.190 208.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.195 295.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
160 141 141 0 0 0
141 160 141 0 0 0
141 141 160 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
35.9 -16.8 -16.8 0 0 0
-16.8 35.9 -16.8 0 0 0
-16.8 -16.8 35.9 0 0 0
0 0 0 50.5 0 0
0 0 0 0 50.5 0
0 0 0 0 0 50.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCu2Ge (mp-567097) 0.0000 0.000 3
Li2ZnGe (mp-567389) 0.0000 0.102 3
SmInAu2 (mp-568596) 0.0000 0.000 3
MnGePd2 (mp-505781) 0.0000 0.079 3
HfInCu2 (mp-600125) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
K3Bi (mp-568516) 0.0000 0.022 2
MnS (mp-556853) 0.0000 0.434 2
YCd3 (mp-571059) 0.0000 0.020 2
Rb3Sb (mp-33018) 0.0000 0.032 2
Br3N (mp-36891) 0.0000 1.872 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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 Pd
Final Energy/Atom
-6.4664 eV
Corrected Energy
-25.8655 eV
-25.8655 eV = -25.8655 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58122
Submitted by
User remarks:
  • Aluminium palladium 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)