material

HfRh3

ID:

mp-1027

DOI:

10.17188/1186864


Tags: Hafnium rhodium (1/3)

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
-0.758 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
13.10 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 0> <1 1 0> 0.000 198.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.017 108.2
CdS (mp-672) <1 1 0> <1 1 0> 0.022 198.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 62.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 108.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.027 44.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.027 243.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.036 54.1
GaN (mp-804) <0 0 1> <1 1 1> 0.057 27.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.060 78.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.071 31.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.089 234.3
CdS (mp-672) <0 0 1> <1 1 1> 0.100 108.2
GaN (mp-804) <1 1 0> <1 1 0> 0.101 88.4
InP (mp-20351) <1 0 0> <1 0 0> 0.108 140.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.109 78.1
Au (mp-81) <1 0 0> <1 0 0> 0.115 140.6
InP (mp-20351) <1 1 0> <1 1 0> 0.116 198.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.116 156.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.122 187.4
Au (mp-81) <1 1 0> <1 1 0> 0.123 198.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.135 132.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.141 78.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.152 309.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.155 62.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.159 78.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.163 189.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.166 88.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.170 108.2
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.196 353.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.200 324.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.204 132.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.208 44.2
BN (mp-984) <1 1 1> <1 1 0> 0.209 309.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.228 62.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.241 312.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.246 171.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.247 171.8
Ag (mp-124) <1 0 0> <1 0 0> 0.265 140.6
Ni (mp-23) <1 0 0> <1 0 0> 0.274 62.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.276 81.2
Ag (mp-124) <1 1 0> <1 1 0> 0.284 198.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.289 281.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.302 265.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.327 331.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.329 108.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.329 220.9
CdS (mp-672) <1 0 0> <1 1 0> 0.364 198.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.366 296.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.367 44.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
327 165 165 0 0 0
165 327 165 0 0 0
165 165 327 0 0 0
0 0 0 148 0 0
0 0 0 0 148 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.6 -1.6 0 0 0
-1.6 4.6 -1.6 0 0 0
-1.6 -1.6 4.6 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
121 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
219 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
219 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Hf_pv
Final Energy/Atom
-8.7587 eV
Corrected Energy
-35.0350 eV
-35.0350 eV = -35.0350 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104266
  • 638821

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)