Final Magnetic Moment0.000 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-0.477 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density9.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAsRh2 + As2Rh |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 201.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 246.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 183.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 246.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 163.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 157.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 112.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 208.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 67.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 125.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 246.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 306.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 146.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 134.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 122.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 62.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 22.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 112.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 112.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 282.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 291.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 204.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 70.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 176.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 204.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 179.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 187.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 269.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 187.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 336.6 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 286.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 245.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 208.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 208.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 62.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 306.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 214.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 141.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 163.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 327.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 112.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 105.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 134.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 153.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 275.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
242 | 116 | 134 | 0 | 0 | 0 |
116 | 212 | 121 | 0 | 0 | 0 |
134 | 121 | 214 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.9 | -3.1 | 0 | 0 | 0 |
-1.9 | 7.6 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 15.1 | 0 |
0 | 0 | 0 | 0 | 0 | 13.7 |
Shear Modulus GV62 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR156 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH156 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.33 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Rh_pv |
Final Energy/Atom-6.4887 eV |
Corrected Energy-51.9094 eV
-51.9094 eV = -51.9094 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)