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-0.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density8.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRh2Se3 + 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 233.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 258.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 192.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 221.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 85.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 64.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 106.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 320.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 64.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 64.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 111.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 172.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 332.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 341.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 271.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 64.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 111.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 256.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 256.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 185.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 172.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 233.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 147.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 106.9 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 195.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 49.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 196.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 209.2 |
GaSe (mp-1943) | <1 1 1> | <1 1 1> | 117.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 36.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 171.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 135.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 111 | 100 | 0 | 0 | 0 |
111 | 176 | 100 | 0 | 0 | 0 |
100 | 100 | 261 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -5.3 | -1.8 | 0 | 0 | 0 |
-5.3 | 10 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 62.8 | 0 | 0 |
0 | 0 | 0 | 0 | 62.8 | 0 |
0 | 0 | 0 | 0 | 0 | 30.7 |
Shear Modulus GV33 GPa |
Bulk Modulus KV137 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR134 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy1.69 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNi9S10 (mp-676685) | 0.4058 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.3245 | 0.102 | 3 |
LiNiS2 (mp-754727) | 0.7050 | 0.091 | 3 |
TmAgTe2 (mp-12953) | 0.4626 | 0.016 | 3 |
GdAgSe2 (mp-1097028) | 0.5377 | 0.013 | 3 |
MnAs (mp-610) | 0.0001 | 0.187 | 2 |
NiS (mp-594) | 0.0124 | 0.105 | 2 |
CrTe (mp-794) | 0.0869 | 0.839 | 2 |
NiS (mp-849069) | 0.0214 | 0.105 | 2 |
MnAs (mp-1063938) | 0.0092 | 0.187 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv Se |
Final Energy/Atom-5.6556 eV |
Corrected Energy-22.6225 eV
-22.6225 eV = -22.6225 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)