Final Magnetic Moment0.004 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-0.390 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
BN (mp-984) | <1 1 0> | <0 0 1> | 64.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 268.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 268.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 193.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 193.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 323.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 268.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 89.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 220.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 167.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 258.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 268.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 220.7 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 110.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 154.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 258.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 193.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 268.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 268.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 258.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 323.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 268.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 193.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 193.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 268.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 193.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 193.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 268.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 258.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 258.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 268.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 193.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 154.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 323.1 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 110.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 154.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 154.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 154.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
141 | 54 | 50 | 12 | 2 | 0 |
54 | 141 | 50 | -12 | -2 | 0 |
50 | 50 | 108 | 0 | 0 | 0 |
12 | -12 | 0 | 62 | 0 | -2 |
2 | -2 | 0 | 0 | 62 | 12 |
0 | 0 | 0 | -2 | 12 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -2.7 | -3.1 | -2.4 | -0.3 | 0.0 |
-2.7 | 9.4 | -3.1 | 2.4 | 0.3 | -0.0 |
-3.1 | -3.1 | 12.2 | -0.0 | 0.0 | -0.0 |
-2.4 | 2.4 | -0.0 | 17.1 | -0.0 | 0.6 |
-0.3 | 0.3 | 0.0 | -0.0 | 17.1 | -4.8 |
-0.0 | 0.0 | -0.0 | 0.6 | -4.8 | 24.3 |
Shear Modulus GV49 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.53 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoPS3 (mp-676437) | 0.5896 | 0.108 | 3 |
NiPSe3 (mp-1079754) | 0.4949 | 0.066 | 3 |
NiPS3 (mp-676040) | 0.5847 | 0.080 | 3 |
CrGeTe3 (mp-1078220) | 0.5782 | 0.260 | 3 |
Li2Ti3BiO8 (mp-754723) | 0.5585 | 0.119 | 4 |
Li4V4(OF3)3 (mp-765901) | 0.6275 | 0.101 | 4 |
Ta2TiZn2O8 (mvc-2345) | 0.5986 | 0.159 | 4 |
Ta2Zn2WO8 (mvc-2829) | 0.6299 | 0.236 | 4 |
TiNb2Zn2O8 (mvc-3345) | 0.5938 | 0.120 | 4 |
Te8Rh3 (mp-7273) | 0.2906 | 0.000 | 2 |
Ir3Se8 (mp-9888) | 0.0887 | 0.000 | 2 |
Rh9Se20 (mp-684800) | 0.4791 | 0.027 | 2 |
Te2Ir (mp-569388) | 0.5456 | 0.000 | 2 |
Rh3Se8 (mp-32861) | 0.1479 | 0.007 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.6120 | 0.050 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.6083 | 0.168 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.6051 | 0.048 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.5863 | 0.036 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.5829 | 0.076 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv Se |
Final Energy/Atom-4.9339 eV |
Corrected Energy-54.2734 eV
-54.2734 eV = -54.2734 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)