material

CrPd3

ID:

mp-865786

DOI:

10.17188/1310985


Material Details

Final Magnetic Moment
2.896 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.076 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
10.27 g/cm3

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

Decomposes To
Stable
Band Gap
0.034 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 173.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 76.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 76.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 106.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.007 76.7
C (mp-48) <1 0 0> <1 1 0> 0.009 173.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.009 61.3
Ni (mp-23) <1 0 0> <1 0 0> 0.009 61.3
Ag (mp-124) <1 0 0> <1 0 0> 0.011 138.0
Ag (mp-124) <1 1 0> <1 1 0> 0.011 195.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.013 26.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.013 26.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.014 79.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 138.0
Mg (mp-153) <1 1 0> <1 1 0> 0.022 86.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.040 76.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.041 61.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.045 86.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.046 30.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.046 106.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.049 185.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.050 43.4
InP (mp-20351) <1 1 1> <1 1 1> 0.057 185.9
Mg (mp-153) <0 0 1> <1 1 1> 0.059 26.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.059 138.0
Au (mp-81) <1 0 0> <1 0 0> 0.061 138.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.065 76.7
Au (mp-81) <1 1 0> <1 1 0> 0.067 195.1
Mg (mp-153) <1 0 0> <1 1 0> 0.067 151.8
GaN (mp-804) <1 0 0> <1 1 0> 0.068 151.8
WS2 (mp-224) <1 1 1> <1 1 1> 0.070 79.7
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.072 238.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.081 108.4
GaN (mp-804) <1 1 0> <1 1 0> 0.086 86.7
CdS (mp-672) <0 0 1> <1 1 1> 0.086 106.2
Mg (mp-153) <1 1 1> <1 1 1> 0.093 212.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.095 30.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.097 30.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.105 43.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.106 76.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.114 151.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.120 185.9
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.124 238.5
GaN (mp-804) <0 0 1> <1 1 1> 0.129 26.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.134 281.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.138 238.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.146 130.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.149 260.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.150 53.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.154 216.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 130 130 0 0 0
130 203 130 0 0 0
130 130 203 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
9.9 -3.9 -3.9 0 0 0
-3.9 9.9 -3.9 0 0 0
-3.9 -3.9 9.9 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
71 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Pd
Final Energy/Atom
-6.3655 eV
Corrected Energy
-25.4619 eV
-25.4619 eV = -25.4619 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)