material

YRh2

ID:

mp-921

DOI:

10.17188/1313050


Tags: Rhodium yttrium (2/1)

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
-0.741 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
9.01 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 162.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.001 162.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 99.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 286.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.003 99.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.004 243.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.004 298.1
C (mp-66) <1 0 0> <1 0 0> 0.005 114.7
C (mp-66) <1 1 0> <1 1 0> 0.005 162.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.009 81.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.009 99.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.010 298.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.010 298.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.010 298.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.020 229.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.021 286.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.024 286.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.024 286.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.034 114.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.044 99.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.078 114.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.082 162.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.082 229.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.084 162.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.089 243.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.095 57.4
InP (mp-20351) <1 0 0> <1 0 0> 0.103 286.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.125 162.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.132 286.9
Cu (mp-30) <1 1 1> <1 1 1> 0.149 298.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.160 243.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.163 162.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.188 162.3
Au (mp-81) <1 0 0> <1 0 0> 0.195 229.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.222 81.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.225 286.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.253 243.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.255 286.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.257 229.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.274 298.1
BN (mp-984) <1 0 0> <1 0 0> 0.287 57.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.296 286.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.342 229.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.354 286.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.354 286.9
Ag (mp-124) <1 0 0> <1 0 0> 0.357 229.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.361 286.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.388 172.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.405 172.1
C (mp-48) <0 0 1> <1 0 0> 0.420 286.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
213 122 122 0 0 0
122 213 122 0 0 0
122 122 213 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
8 -2.9 -2.9 0 0 0
-2.9 8 -2.9 0 0 0
-2.9 -2.9 8 0 0 0
0 0 0 13.1 0 0
0 0 0 0 13.1 0
0 0 0 0 0 13.1
Shear Modulus GV
64 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.32

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
-7.7965 eV
Corrected Energy
-46.7789 eV
-46.7789 eV = -46.7789 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650531
  • 650533
  • 650538
  • 650540
  • 105974
  • 105975
  • 650526

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)