material

CaSiPd

ID:

mp-8842

DOI:

10.17188/1312762


Tags: Calcium palladium silicide (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
Unknown
Formation Energy / Atom
-0.790 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
4.85 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
GaP (mp-2490) <1 1 1> <1 0 0> 0.003 315.1
C (mp-48) <1 0 0> <1 0 0> 0.003 135.1
AlN (mp-661) <1 0 1> <0 1 1> 0.005 53.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.010 315.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.011 315.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.023 135.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.023 135.1
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.038 82.8
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.044 128.5
Al (mp-134) <1 1 1> <0 0 1> 0.049 170.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.054 307.0
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.057 207.0
BN (mp-984) <0 0 1> <1 0 0> 0.058 225.1
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.058 124.2
GaTe (mp-542812) <1 0 0> <1 1 1> 0.058 316.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.058 170.5
TeO2 (mp-2125) <1 0 0> <1 0 -1> 0.065 214.2
AlN (mp-661) <1 1 0> <1 0 -1> 0.068 299.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.074 90.0
BN (mp-984) <1 1 0> <1 0 0> 0.076 135.1
Cu (mp-30) <1 1 0> <0 1 0> 0.081 165.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.082 307.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.084 270.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.084 307.0
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.085 124.2
GdScO3 (mp-5690) <0 1 0> <1 1 -1> 0.085 178.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.085 170.5
AlN (mp-661) <1 0 0> <0 1 0> 0.090 124.2
CsI (mp-614603) <1 0 0> <0 1 0> 0.091 124.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.093 207.0
Si (mp-149) <1 1 1> <1 0 0> 0.099 315.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.100 170.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.106 315.1
C (mp-48) <1 1 0> <1 0 0> 0.108 135.1
Ni (mp-23) <1 0 0> <0 1 0> 0.109 124.2
SiC (mp-7631) <1 1 1> <1 1 0> 0.112 244.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.115 307.0
LiGaO2 (mp-5854) <1 1 0> <1 1 -1> 0.122 238.3
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.124 207.0
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.129 124.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.134 307.0
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.134 128.5
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.138 289.8
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.139 135.1
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.141 289.8
WSe2 (mp-1821) <1 1 0> <1 0 -1> 0.142 85.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.144 134.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.147 170.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.150 122.3
Ge (mp-32) <1 1 0> <0 0 1> 0.151 238.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 62 54 0 2 0
62 95 26 0 -8 0
54 26 117 0 5 0
0 0 0 31 0 -7
2 -8 5 0 42 0
0 0 0 -7 0 40
Compliance Tensor Sij (10-12Pa-1)
15.8 -9 -5.2 0 -1.8 0
-9 16.7 0.3 0 3.6 0
-5.2 0.3 10.9 0 -0.9 0
0 0 0 33 0 5.6
-1.8 3.6 -0.9 0 24.5 0
0 0 0 5.6 0 26.1
Shear Modulus GV
35 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Si Ca_sv Pd
Final Energy/Atom
-4.9888 eV
Corrected Energy
-59.8656 eV
-59.8656 eV = -59.8656 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 69790

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)