Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.202 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. |
Density11.34 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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> | <1 0 0> | 293.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 250.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 250.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 304.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 328.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 166.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 352.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 308.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 253.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 291.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 243.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 308.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 166.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 202.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 264.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 188.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 253.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 304.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 101.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 264.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 329.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 329.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 282.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 328.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 152.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.9 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 50.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 263.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 352.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 328.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 342.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 304.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 342.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 220.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 328.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 197.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 328.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 282.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 253.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 340.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 166.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 152.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 166.7 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 202.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2YTiO5 (mvc-5178) | 0.7425 | 0.139 | 4 |
CrFe(BiO3)2 (mp-559001) | 0.7225 | 0.007 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.7462 | 0.092 | 4 |
Li6CaCeO6 (mp-556301) | 0.6371 | 0.025 | 4 |
Li2Fe(PS3)2 (mp-867714) | 0.7261 | 0.068 | 4 |
Sb2Rh (mp-2682) | 0.1968 | 0.000 | 2 |
Sb2Ir (mp-1247) | 0.3105 | 0.000 | 2 |
CoSb2 (mp-755) | 0.0847 | 0.003 | 2 |
CoAs2 (mp-2715) | 0.2111 | 0.000 | 2 |
CoP2 (mp-14285) | 0.3105 | 0.000 | 2 |
TlSbAu (mp-542839) | 0.5504 | 0.000 | 3 |
CoGeTe (mp-3715) | 0.3486 | 0.000 | 3 |
FeAsS (mp-561511) | 0.4733 | 0.000 | 3 |
SiSbPt (mp-11152) | 0.4397 | 0.000 | 3 |
GeTeRh (mp-607818) | 0.3607 | 0.000 | 3 |
NaZr2SN2Cl (mp-679669) | 0.7180 | 0.077 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points54 |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv Bi |
Final Energy/Atom-5.2401 eV |
Corrected Energy-62.8808 eV
-62.8808 eV = -62.8808 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)