material

Hf3Rh5

ID:

mp-17045

DOI:

10.17188/1192305


Tags: Hafnium rhodium (3/5)

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
-0.928 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
13.21 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.001 131.9
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.005 211.4
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.017 131.9
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.032 131.9
C (mp-48) <0 0 1> <0 1 1> 0.039 52.8
SiC (mp-8062) <1 1 1> <0 1 1> 0.074 264.2
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.087 162.0
GaN (mp-804) <1 1 1> <1 0 0> 0.088 61.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.111 306.8
Ni (mp-23) <1 1 1> <0 1 1> 0.115 105.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.116 306.8
Mg (mp-153) <1 0 0> <0 0 1> 0.125 217.5
Au (mp-81) <1 1 0> <1 0 1> 0.125 197.8
C (mp-66) <1 1 0> <1 0 1> 0.128 197.8
C (mp-48) <1 0 0> <0 0 1> 0.132 362.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.137 217.5
CsI (mp-614603) <1 1 0> <1 0 1> 0.145 263.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.152 72.5
PbS (mp-21276) <1 1 1> <0 1 0> 0.161 188.0
GaN (mp-804) <0 0 1> <0 0 1> 0.164 72.5
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.168 131.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.169 193.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.178 306.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.181 217.5
PbSe (mp-2201) <1 1 0> <0 1 0> 0.184 329.0
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.185 306.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.193 329.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.197 96.7
Ag (mp-124) <1 1 0> <1 0 1> 0.208 197.8
CdSe (mp-2691) <1 1 0> <0 1 0> 0.211 329.0
CdS (mp-672) <1 1 1> <1 1 0> 0.221 154.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.228 306.8
GaN (mp-804) <1 0 0> <0 0 1> 0.230 290.1
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.233 264.2
C (mp-48) <1 1 0> <0 0 1> 0.237 169.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.256 231.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.268 193.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.276 314.2
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.289 217.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.292 290.1
AlN (mp-661) <0 0 1> <0 1 0> 0.294 235.0
BN (mp-984) <0 0 1> <0 0 1> 0.294 120.9
AlN (mp-661) <1 1 0> <0 0 1> 0.330 241.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.337 193.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.337 169.2
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.339 77.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.339 217.5
Mg (mp-153) <1 0 1> <1 0 0> 0.344 306.8
InP (mp-20351) <1 1 0> <1 0 1> 0.344 197.8
AlN (mp-661) <1 1 1> <1 1 0> 0.346 231.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 126 147 0 0 0
126 298 170 0 0 0
147 170 264 0 0 0
0 0 0 80 0 0
0 0 0 0 77 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
4.7 -0.8 -2.1 0 0 0
-0.8 5.4 -3 0 0 0
-2.1 -3 6.9 0 0 0
0 0 0 12.5 0 0
0 0 0 0 12.9 0
0 0 0 0 0 20.9
Shear Modulus GV
69 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Hf_pv
Final Energy/Atom
-9.2544 eV
Corrected Energy
-148.0710 eV
-148.0710 eV = -148.0710 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104267

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)