material

CaInPd

ID:

mp-620571

DOI:

10.17188/1278030


Tags: Calcium palladium indium (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
-0.712 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
6.23 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
Pnma [62]
Hall
-P 2ac 2n
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]
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.000 296.8
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.002 215.2
Mg (mp-153) <1 1 0> <0 1 1> 0.003 346.9
GaAs (mp-2534) <1 0 0> <1 1 0> 0.004 296.8
InAs (mp-20305) <1 1 1> <0 1 1> 0.004 198.2
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.006 337.7
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.007 198.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.009 256.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 256.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.020 161.8
Ge (mp-32) <1 0 0> <1 1 0> 0.025 296.8
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.026 148.4
Si (mp-149) <1 0 0> <1 1 0> 0.030 148.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.033 256.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.034 226.5
ZnO (mp-2133) <0 0 1> <0 1 1> 0.037 148.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.042 226.5
C (mp-66) <1 0 0> <1 1 1> 0.045 242.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.047 161.8
Ni (mp-23) <1 0 0> <1 0 0> 0.052 256.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.053 97.1
Mg (mp-153) <0 0 1> <0 0 1> 0.057 226.5
Al (mp-134) <1 0 0> <1 1 0> 0.057 148.4
Ni (mp-23) <1 1 1> <0 1 0> 0.059 150.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.064 148.4
CdSe (mp-2691) <1 1 1> <0 1 1> 0.073 198.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.074 226.5
AlN (mp-661) <1 1 0> <1 0 0> 0.076 192.0
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.078 296.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.079 194.1
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.086 247.8
SiC (mp-11714) <1 0 1> <0 1 0> 0.086 225.2
GaN (mp-804) <1 0 0> <0 1 0> 0.090 337.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.090 286.9
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.095 215.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.096 226.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.097 226.5
GaSb (mp-1156) <1 1 1> <0 1 1> 0.099 198.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.099 320.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.100 226.5
GaP (mp-2490) <1 1 0> <0 1 0> 0.103 300.2
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.104 215.2
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.105 300.2
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.108 148.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.109 256.0
SiC (mp-7631) <1 0 0> <0 1 0> 0.111 187.6
BN (mp-984) <0 0 1> <0 0 1> 0.116 32.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.116 192.0
PbS (mp-21276) <1 1 0> <1 0 0> 0.120 256.0
C (mp-48) <0 0 1> <0 1 1> 0.120 148.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 42 45 0 0 0
42 98 59 0 0 0
45 59 80 0 0 0
0 0 0 36 0 0
0 0 0 0 26 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
19.1 -2.9 -8.7 0 0 0
-2.9 18.9 -12.3 0 0 0
-8.7 -12.3 26.5 0 0 0
0 0 0 27.6 0 0
0 0 0 0 38.1 0
0 0 0 0 0 50.1
Shear Modulus GV
24 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Ca_sv In_d Pd
Final Energy/Atom
-4.0095 eV
Corrected Energy
-48.1138 eV
-48.1138 eV = -48.1138 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58689

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)