material

YRh5

ID:

mp-11565

DOI:

10.17188/1188070


Tags: Rhodium yttrium (5/1) - HT

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
-0.289 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.082 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
9.68 g/cm3

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

Decomposes To
YRh2 + Rh
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 167.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 167.3
Mg (mp-153) <0 0 1> <0 0 1> 0.010 167.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.017 113.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.024 157.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.042 167.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.058 318.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.071 136.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.074 227.5
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.080 264.0
BN (mp-984) <0 0 1> <0 0 1> 0.083 71.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.086 315.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.087 159.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.095 250.3
BN (mp-984) <1 1 1> <1 0 0> 0.108 68.3
Ni (mp-23) <1 1 0> <1 1 0> 0.109 157.6
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.112 231.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.113 113.8
AlN (mp-661) <1 0 1> <1 1 0> 0.123 354.7
Ni (mp-23) <1 1 1> <1 1 0> 0.125 236.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.130 47.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.137 159.3
Au (mp-81) <1 0 0> <1 0 1> 0.140 264.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.141 23.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.153 71.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.174 286.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.188 236.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.190 275.9
GaN (mp-804) <1 0 0> <1 0 0> 0.223 68.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.224 231.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.232 341.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.249 95.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.249 113.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.255 182.0
CdSe (mp-2691) <1 0 0> <1 0 1> 0.258 231.0
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.271 236.4
GaSb (mp-1156) <1 0 0> <1 0 1> 0.274 231.0
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.284 165.0
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.286 322.6
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.288 231.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.288 119.5
Ag (mp-124) <1 0 0> <1 0 1> 0.289 264.0
C (mp-48) <0 0 1> <1 0 0> 0.291 159.3
C (mp-48) <1 1 1> <1 0 0> 0.303 68.3
InAs (mp-20305) <1 0 0> <1 0 1> 0.303 231.0
PbSe (mp-2201) <1 0 0> <1 0 1> 0.308 231.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.312 23.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.312 310.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.327 136.5
LaF3 (mp-905) <0 0 1> <1 0 1> 0.327 231.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
269 130 113 0 0 0
130 269 113 0 0 0
113 113 356 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
5.1 -2.1 -1 0 0 0
-2.1 5.1 -1 0 0 0
-1 -1 3.4 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.4
Shear Modulus GV
77 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
178 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Y_sv Rh_pv
Final Energy/Atom
-7.4911 eV
Corrected Energy
-44.9464 eV
-44.9464 eV = -44.9464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105977

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)