material

As3Rh

ID:

mp-8182

DOI:

10.17188/1307947


Tags: Rhodium arsenide (1/3)

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
-0.436 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
6.88 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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]
Ag (mp-124) <1 0 0> <1 0 0> 0.002 294.7
Ni (mp-23) <1 1 0> <1 1 0> 0.004 104.2
Al (mp-134) <1 1 0> <1 1 0> 0.012 208.4
Al (mp-134) <1 0 0> <1 0 0> 0.012 147.4
Au (mp-81) <1 0 0> <1 0 0> 0.012 294.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.043 294.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.050 208.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.051 147.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.083 294.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.100 294.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.116 127.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.117 104.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.119 73.7
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.139 255.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.175 221.0
Ge (mp-32) <1 0 0> <1 0 0> 0.176 294.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.179 147.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.188 294.7
Si (mp-149) <1 0 0> <1 0 0> 0.191 147.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.210 104.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.230 127.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.231 104.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.235 73.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.250 73.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.258 208.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.292 208.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.297 147.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.343 127.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.357 208.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.406 104.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.413 73.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.556 221.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.564 294.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.597 208.4
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.645 147.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.652 221.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.707 221.0
C (mp-66) <1 1 1> <1 0 0> 0.712 221.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.725 147.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.814 221.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.920 147.4
GaTe (mp-542812) <1 0 1> <1 0 0> 1.047 294.7
Te2W (mp-22693) <0 1 1> <1 0 0> 1.112 294.7
InP (mp-20351) <1 1 0> <1 1 0> 1.166 104.2
InP (mp-20351) <1 0 0> <1 0 0> 1.186 73.7
InAs (mp-20305) <1 1 0> <1 1 0> 1.193 104.2
InAs (mp-20305) <1 0 0> <1 0 0> 1.213 73.7
ZnO (mp-2133) <1 1 1> <1 0 0> 1.240 294.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 1.260 294.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 1.266 104.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
219 65 65 0 0 0
65 219 65 0 0 0
65 65 219 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.2 -1.2 0 0 0
-1.2 5.3 -1.2 0 0 0
-1.2 -1.2 5.3 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.7
Shear Modulus GV
72 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: As Rh_pv
Final Energy/Atom
-5.7667 eV
Corrected Energy
-92.2671 eV
-92.2671 eV = -92.2671 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611268
  • 34052

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)