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-0.271 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density10.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe4Rh3 + 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 236.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 109.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 323.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 323.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 235.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 352.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 323.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 236.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 323.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 294.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 88.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 283.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 236.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 109.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 264.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 264.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 88.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 176.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 236.3 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 226.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 352.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 222.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 278.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 294.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 278.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 278.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 222.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 294.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 222.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 218.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 102.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 147.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 205.9 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 264.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 109.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 58.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 58.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 102.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 235.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 264.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 218.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 235.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 235.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 141.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 236.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 295.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 88.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 102.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 264.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
235 | 118 | 125 | 0 | 0 | 0 |
118 | 205 | 110 | 0 | 0 | 0 |
125 | 110 | 190 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -2.3 | -3.4 | 0.0 | 0 | 0 |
-2.3 | 7.8 | -3.0 | -0.0 | 0 | 0 |
-3.4 | -3.0 | 9.2 | -0.0 | 0 | 0 |
0.0 | -0.0 | -0.0 | 23.9 | 0 | 0 |
0 | 0 | 0 | 0 | 18.4 | -0.0 |
0 | 0 | 0 | 0 | -0.0 | 17.5 |
Shear Modulus GV49 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR146 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.35 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Rh_pv |
Final Energy/Atom-5.9314 eV |
Corrected Energy-59.3139 eV
-59.3139 eV = -59.3139 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)