material

VRh3

ID:

mp-866161

DOI:

10.17188/1311415


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
-0.390 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
10.79 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
P63/mmc [194]
Hall
-P 6c 2c
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 76.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 306.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.032 306.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.033 94.0
AlN (mp-661) <0 0 1> <0 0 1> 0.043 25.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.043 179.0
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.048 243.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.060 76.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.060 144.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.063 139.0
BN (mp-984) <1 1 1> <1 1 0> 0.078 203.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.080 70.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.084 76.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.093 94.0
Al (mp-134) <1 0 0> <1 0 1> 0.093 243.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.093 25.6
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.105 243.2
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.110 285.0
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.121 285.0
KCl (mp-23193) <1 0 0> <1 0 1> 0.151 243.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.152 144.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.187 211.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.198 258.6
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.208 285.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.211 243.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.229 76.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.230 282.1
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.241 127.9
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.249 139.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.287 305.6
C (mp-48) <1 1 1> <1 1 0> 0.289 203.6
BN (mp-984) <0 0 1> <0 0 1> 0.296 102.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.314 285.0
SiC (mp-7631) <1 1 0> <1 0 0> 0.321 164.6
C (mp-48) <0 0 1> <1 0 0> 0.324 117.5
Al (mp-134) <1 1 1> <1 0 1> 0.325 312.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.327 179.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.333 164.6
C (mp-66) <1 1 0> <1 1 1> 0.333 144.3
SiC (mp-7631) <1 1 1> <1 0 0> 0.351 164.6
InAs (mp-20305) <1 1 1> <1 1 0> 0.354 325.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.355 188.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.369 179.0
Mg (mp-153) <1 0 1> <0 0 1> 0.376 281.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.380 179.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.383 179.0
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.399 312.7
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.402 325.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.403 188.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.416 117.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
439 156 148 0 0 0
156 439 148 0 0 0
148 148 482 0 0 0
0 0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.8 -0.6 0 0 0
-0.8 2.8 -0.6 0 0 0
-0.6 -0.6 2.4 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 7.1
Shear Modulus GV
129 GPa
Bulk Modulus KV
251 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
251 GPa
Shear Modulus GVRH
127 GPa
Bulk Modulus KVRH
251 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: V_pv Rh_pv
Final Energy/Atom
-8.1717 eV
Corrected Energy
-65.3737 eV
-65.3737 eV = -65.3737 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)