material

HfPd5

ID:

mp-865166

DOI:

10.17188/1310464


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
-0.644 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
12.28 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic
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]
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.007 16.2
NaCl (mp-22862) <1 0 0> <0 1 0> 0.011 32.5
ZnO (mp-2133) <0 0 1> <0 1 0> 0.019 178.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.020 129.9
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.021 308.5
Al (mp-134) <1 0 0> <0 1 0> 0.028 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.029 211.1
Cu (mp-30) <1 0 0> <0 1 0> 0.051 64.9
KCl (mp-23193) <1 0 0> <0 1 0> 0.061 81.2
Al (mp-134) <1 1 1> <0 1 0> 0.063 308.5
AlN (mp-661) <1 0 1> <0 1 0> 0.070 194.8
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.081 276.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.094 285.5
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.094 211.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.098 333.1
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.103 50.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.104 285.5
InP (mp-20351) <1 0 0> <0 0 1> 0.108 142.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.115 285.5
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.124 308.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.128 324.7
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.128 64.9
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.131 129.9
Cu (mp-30) <1 1 0> <1 0 1> 0.136 202.4
GaAs (mp-2534) <1 1 0> <1 1 1> 0.138 138.8
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.144 308.5
Ge (mp-32) <1 1 1> <0 0 1> 0.149 285.5
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.154 276.0
PbS (mp-21276) <1 1 0> <1 0 1> 0.158 202.4
Ag (mp-124) <1 1 1> <0 0 1> 0.161 237.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.165 142.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.173 202.4
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.173 276.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.173 237.9
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.174 16.2
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.182 259.8
InP (mp-20351) <1 1 0> <1 0 1> 0.199 202.4
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.199 97.4
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.217 243.5
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.230 32.5
CdS (mp-672) <1 1 1> <0 1 0> 0.230 211.1
SiC (mp-8062) <1 1 0> <0 1 0> 0.233 357.2
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.239 259.8
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.239 308.5
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.241 129.9
ZnO (mp-2133) <1 1 0> <0 1 0> 0.246 211.1
C (mp-66) <1 0 0> <0 1 0> 0.248 64.9
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.253 162.3
Ge (mp-32) <1 1 0> <1 1 1> 0.255 138.8
MgO (mp-1265) <1 1 0> <1 0 1> 0.255 202.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 140 134 0 0 0
140 228 137 0 0 0
134 137 236 0 0 0
0 0 0 91 0 0
0 0 0 0 86 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
7.5 -3.2 -2.4 0 0 0
-3.2 8.1 -2.9 0 0 0
-2.4 -2.9 7.3 0 0 0
0 0 0 11 0 0
0 0 0 0 11.6 0
0 0 0 0 0 10.9
Shear Modulus GV
73 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
169 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Pd
Final Energy/Atom
-6.6135 eV
Corrected Energy
-39.6808 eV
-39.6808 eV = -39.6808 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)