material

CaCdPd2

ID:

mp-866279

DOI:

10.17188/1311495


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
-0.562 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.022 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
7.75 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ca2CdPd2 + CaPd2 + CdPd
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 1 0> <1 1 0> 0.001 195.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 79.9
C (mp-66) <1 0 0> <1 0 0> 0.003 230.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.007 319.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.012 260.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.016 260.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.019 322.8
Au (mp-81) <1 1 0> <1 1 0> 0.021 195.6
Mg (mp-153) <1 1 0> <1 1 0> 0.022 260.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.022 79.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.023 79.9
GaN (mp-804) <1 1 0> <1 1 0> 0.028 260.8
CdS (mp-672) <0 0 1> <1 1 1> 0.030 319.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.033 230.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.035 276.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.043 326.0
Si (mp-149) <1 1 1> <1 1 0> 0.046 260.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.049 260.8
GaN (mp-804) <0 0 1> <1 1 1> 0.050 79.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.055 130.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.057 230.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.057 230.5
BN (mp-984) <0 0 1> <1 0 0> 0.061 230.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.062 326.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.065 276.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.071 159.7
GaP (mp-2490) <1 1 1> <1 1 0> 0.077 260.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.088 230.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.092 130.4
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.093 159.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.093 184.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.099 130.4
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.104 319.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.107 260.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.116 159.7
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.118 260.8
BN (mp-984) <1 0 0> <1 0 0> 0.120 230.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.127 184.4
C (mp-66) <1 1 0> <1 1 0> 0.137 195.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.140 239.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.146 230.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.148 92.2
C (mp-48) <0 0 1> <1 0 0> 0.160 322.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.162 276.7
Au (mp-81) <1 0 0> <1 0 0> 0.169 230.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.183 130.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.190 276.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.205 322.8
CdS (mp-672) <1 1 0> <1 1 0> 0.210 195.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.211 184.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 73 73 -0 0 0
73 82 73 -0 0 0
73 73 82 -0 0 0
-0 -0 -0 41 0 0
0 0 0 0 41 -0
0 0 0 0 -0 41
Compliance Tensor Sij (10-12Pa-1)
74.8 -35.2 -35.2 0 0 0
-35.2 74.8 -35.2 0 0 0
-35.2 -35.2 74.8 0 0 0
0 0 0 24.1 0 0
0 0 0 0 24.1 0
0 0 0 0 0 24.1
Shear Modulus GV
27 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
8.68
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YErRh2 (mp-980645) 0.0000 0.010 3
AcAg2Sn (mp-862890) 0.0000 0.000 3
Mg2PtRh (mp-864940) 0.0000 0.000 3
TmZrOs2 (mp-865275) 0.0000 0.000 3
ScTaRu2 (mp-867897) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
K3Zr (mp-973265) 0.0000 0.976 2
Yb3V (mp-979942) 0.0000 0.453 2
SiBi3 (mp-972837) 0.0000 0.436 2
NaTm3 (mp-976863) 0.0000 0.325 2
Yb3U (mp-1005850) 0.0000 0.653 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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: Ca_sv Cd Pd
Final Energy/Atom
-3.8872 eV
Corrected Energy
-15.5488 eV
-15.5488 eV = -15.5488 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)