Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 eVThe 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. |
Density6.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRhI3 + Rh |
Band Gap0.000 eVIn 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. |
Hermann MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 187.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 322.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 265.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 303.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 287.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 295.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 214.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 241.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 348.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 187.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 113.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 189.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 134.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 98.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 187.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 134.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 147.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 245.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 265.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 75.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 322.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 343.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 113.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 98.1 |
BN (mp-984) | <1 1 0> | <1 0 1> | 98.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 98.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 322.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 328.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 167.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 295.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 265.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 134.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 189.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 343.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 227.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 49.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 205.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 57 | 57 | 0 | 0 | 0 |
57 | 76 | 36 | 0 | 0 | 0 |
57 | 36 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.3 | -8.8 | -8.8 | 0 | 0 | 0 |
-8.8 | 21.7 | -3.7 | 0 | 0 | 0 |
-8.8 | -3.7 | 21.7 | 0 | 0 | 0 |
0 | 0 | 0 | 30.7 | 0 | 0 |
0 | 0 | 0 | 0 | 30.6 | 0 |
0 | 0 | 0 | 0 | 0 | 30.6 |
Shear Modulus GV27 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy0.64 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-690490) | 0.0720 | 0.033 | 3 |
NbCrO4 (mp-690470) | 0.0588 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0677 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0797 | 0.000 | 3 |
FeSbO4 (mp-675127) | 0.1035 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2109 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2256 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2312 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.2355 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.2049 | 0.065 | 4 |
PbCl2 (mp-862871) | 0.0362 | 0.000 | 2 |
ZnF2 (mp-1873) | 0.0528 | 0.000 | 2 |
MgF2 (mp-1249) | 0.0392 | 0.000 | 2 |
CaCl2 (mp-22904) | 0.0289 | 0.000 | 2 |
GeO2 (mp-470) | 0.0465 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv I |
Final Energy/Atom-3.5732 eV |
Corrected Energy-21.4394 eV
-21.4394 eV = -21.4394 eV (uncorrected energy)
|
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)