material

Ir3Rh

ID:

mp-863709

DOI:

10.17188/1309898


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
-0.002 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
19.50 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Al (mp-134) <1 1 0> <1 1 0> 0.001 253.9
Si (mp-149) <1 1 0> <1 1 0> 0.001 42.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 194.6
Si (mp-149) <1 0 0> <0 0 1> 0.001 29.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.002 42.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.003 29.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.005 314.2
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.008 267.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.025 239.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.037 253.9
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.040 267.7
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.042 284.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.079 211.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.095 224.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.096 119.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.096 127.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.097 209.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.102 224.5
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.120 284.4
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.129 134.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.155 209.5
C (mp-48) <1 0 0> <1 0 1> 0.156 133.8
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.156 284.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.160 134.7
BN (mp-984) <1 1 0> <1 1 0> 0.162 169.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.184 127.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.185 42.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.185 254.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.217 224.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.218 164.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.269 127.0
Si (mp-149) <1 1 1> <1 0 0> 0.276 209.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.280 29.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.286 127.0
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.293 209.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.295 314.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.313 329.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.314 42.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.319 299.2
Ge (mp-32) <1 0 0> <1 1 1> 0.330 134.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.349 149.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.371 84.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.380 301.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.404 329.1
Mg (mp-153) <1 0 1> <1 0 1> 0.432 167.3
C (mp-66) <1 1 0> <1 0 1> 0.438 267.7
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.445 134.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.459 29.9
Cu (mp-30) <1 0 0> <1 0 0> 0.468 119.7
WS2 (mp-224) <1 0 0> <1 0 1> 0.471 133.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
534 219 218 0 0 0
219 534 218 -0 0 0
218 218 536 0 0 0
0 -0 0 237 0 0
0 0 0 0 237 0
0 0 0 0 0 239
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.7 -0.7 0 0 0
-0.7 2.5 -0.7 0 0 0
-0.7 -0.7 2.4 0 0 0
0 0 0 4.2 0 0
0 0 0 0 4.2 0
0 0 0 0 0 4.2
Shear Modulus GV
206 GPa
Bulk Modulus KV
324 GPa
Shear Modulus GR
198 GPa
Bulk Modulus KR
324 GPa
Shear Modulus GVRH
202 GPa
Bulk Modulus KVRH
324 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ir Rh_pv
Final Energy/Atom
-8.4893 eV
Corrected Energy
-33.9573 eV
-33.9573 eV = -33.9573 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)