material

CaAlPd

ID:

mp-571039

DOI:

10.17188/1276061


Tags: Calcium palladium aluminium (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.742 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
4.52 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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.001 329.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.006 253.4
AlN (mp-661) <0 0 1> <0 1 1> 0.008 109.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.026 32.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.030 63.3
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.034 274.4
C (mp-48) <0 0 1> <0 0 1> 0.040 259.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.049 63.3
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.054 354.3
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.056 226.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.060 44.3
C (mp-66) <1 1 1> <0 0 1> 0.063 356.6
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.065 44.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.069 226.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.070 356.6
C (mp-48) <1 1 0> <0 1 0> 0.075 132.8
GaN (mp-804) <0 0 1> <0 0 1> 0.077 162.1
GaN (mp-804) <1 1 0> <0 1 0> 0.085 88.6
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.086 284.6
Mg (mp-153) <1 0 1> <1 1 1> 0.090 284.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.096 253.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.097 194.5
TiO2 (mp-390) <1 0 1> <0 1 0> 0.113 354.3
AlN (mp-661) <1 0 1> <1 0 0> 0.115 90.6
C (mp-66) <1 0 0> <1 1 0> 0.122 63.3
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.122 354.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.125 291.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.126 32.4
CsI (mp-614603) <1 1 0> <0 1 0> 0.128 88.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.130 291.8
TiO2 (mp-390) <1 0 0> <0 1 1> 0.130 109.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.135 32.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.145 194.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.147 291.8
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.149 291.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.152 129.7
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.152 63.3
WS2 (mp-224) <1 0 0> <0 1 1> 0.156 274.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.158 97.3
Al (mp-134) <1 0 0> <0 0 1> 0.158 32.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.159 291.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.159 97.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.159 32.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.173 271.8
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.173 126.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.174 253.4
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.174 63.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.175 142.3
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.180 222.8
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.181 54.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 51 25 0 0 0
51 102 60 0 0 0
25 60 110 0 0 0
0 0 0 53 0 0
0 0 0 0 26 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
16.2 -8.8 1.1 0 0 0
-8.8 19.1 -8.5 0 0 0
1.1 -8.5 13.4 0 0 0
0 0 0 19 0 0
0 0 0 0 39.1 0
0 0 0 0 0 57.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Al Pd
Final Energy/Atom
-4.3818 eV
Corrected Energy
-52.5812 eV
-52.5812 eV = -52.5812 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 370036

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)