material

Y2IrRh

ID:

mp-865603

DOI:

10.17188/1310881


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
-0.841 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
9.64 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

X-Ray Diffraction

    Select radiation source:
  • 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]
InP (mp-20351) <1 1 1> <1 1 1> 0.001 246.0
InP (mp-20351) <1 1 0> <1 1 0> 0.001 200.9
CdS (mp-672) <0 0 1> <1 1 1> 0.010 246.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.023 236.7
Cu (mp-30) <1 0 0> <1 0 0> 0.027 236.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.027 189.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.032 331.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.033 331.4
CdS (mp-672) <1 1 0> <1 1 0> 0.050 200.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.066 189.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.084 189.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.089 236.7
C (mp-66) <1 1 0> <1 1 0> 0.094 200.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.096 246.0
Si (mp-149) <1 0 0> <1 0 0> 0.097 236.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.140 94.7
Cu (mp-30) <1 1 0> <1 1 0> 0.140 200.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.168 133.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.179 189.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.188 246.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.189 200.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.199 164.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.261 267.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.312 189.4
GaN (mp-804) <1 1 0> <1 1 0> 0.315 267.8
Au (mp-81) <1 1 0> <1 1 0> 0.344 200.9
CdS (mp-672) <1 0 0> <1 0 0> 0.345 142.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.345 267.8
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.352 164.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.355 200.9
BN (mp-984) <0 0 1> <1 0 0> 0.379 331.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.382 189.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.400 267.8
BN (mp-984) <1 0 0> <1 0 0> 0.429 236.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.431 142.0
Mg (mp-153) <0 0 1> <1 0 0> 0.432 236.7
Mg (mp-153) <1 1 1> <1 0 0> 0.433 236.7
Ni (mp-23) <1 0 0> <1 1 1> 0.441 246.0
Al (mp-134) <1 1 1> <1 0 0> 0.443 142.0
GaP (mp-2490) <1 1 1> <1 1 0> 0.451 267.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.466 236.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.467 236.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.481 189.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.482 142.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.498 164.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.498 284.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.503 200.9
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.510 164.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.519 236.7
GaAs (mp-2534) <1 1 1> <1 0 0> 0.536 284.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 87 87 0 0 0
87 185 87 0 0 0
87 87 185 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.5 -2.5 0 0 0
-2.5 7.7 -2.5 0 0 0
-2.5 -2.5 7.7 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Shear Modulus GV
47 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Nb3Ru (mp-977434) 0.0000 0.000 2
Li3Cd (mp-867343) 0.0000 0.002 2
LiCu3 (mp-974058) 0.0000 0.021 2
SmRe3 (mp-978554) 0.0000 0.462 2
Ni3H (mp-973895) 0.0000 0.545 2
LuCdRh2 (mp-865796) 0.0000 0.000 3
NdDyTl2 (mp-975528) 0.0000 0.003 3
NaAcAu2 (mp-864803) 0.0000 0.000 3
HfPaTc2 (mp-864926) 0.0000 0.000 3
Li2CdHg (mp-976114) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv Ir Rh_pv
Final Energy/Atom
-8.1271 eV
Corrected Energy
-32.5085 eV
-32.5085 eV = -32.5085 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)