material

CdPd3

ID:

mp-865985

DOI:

10.17188/1311156


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
-0.260 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
10.83 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.001 255.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.003 32.9
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.006 182.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.009 130.5
Al (mp-134) <1 1 0> <1 1 0> 0.011 46.1
Cu (mp-30) <1 0 0> <1 0 0> 0.012 65.3
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.012 255.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.017 46.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.018 32.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.019 323.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.022 82.3
AlN (mp-661) <1 0 1> <1 0 0> 0.025 195.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.026 46.1
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.028 328.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.030 46.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.032 230.7
Ni (mp-23) <1 1 0> <1 1 0> 0.034 138.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.037 312.6
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.041 228.4
Te2W (mp-22693) <1 1 1> <1 0 0> 0.045 228.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.049 213.9
GaAs (mp-2534) <1 1 1> <1 0 0> 0.049 228.4
Al (mp-134) <1 0 0> <0 0 1> 0.051 16.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.055 97.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.055 46.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.055 46.1
Ge (mp-32) <1 0 0> <0 0 1> 0.064 32.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.067 263.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.075 146.2
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.078 147.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.079 184.6
CdS (mp-672) <1 0 0> <1 0 0> 0.080 261.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.082 246.8
Ni (mp-23) <1 1 1> <1 1 1> 0.083 342.9
Ge (mp-32) <1 1 1> <1 0 0> 0.086 228.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.087 184.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.095 46.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.097 230.3
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.105 182.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.108 184.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.109 213.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.111 16.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.118 46.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.125 130.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.127 292.3
C (mp-48) <0 0 1> <1 1 0> 0.127 184.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.133 16.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.137 326.3
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.142 342.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.142 329.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 112 125 -0 0 0
112 169 125 -0 0 0
125 125 173 0 0 0
-0 -0 0 68 0 0
0 0 0 0 68 -0
0 0 0 0 -0 57
Compliance Tensor Sij (10-12Pa-1)
13.7 -3.7 -7.3 0 0 0
-3.7 13.7 -7.3 0 0 0
-7.3 -7.3 16.4 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 17.6
Shear Modulus GV
48 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
1.29
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cd Pd
Final Energy/Atom
-4.3681 eV
Corrected Energy
-17.4725 eV
-17.4725 eV = -17.4725 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)