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-2.191 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.096 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 115.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 174.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 315.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 252.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 174.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 87.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 87.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 107.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 261.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 315.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 315.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 144.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 215.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 261.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 144.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 126.2 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 261.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 315.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 189.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 126.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 231.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 215.5 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 215.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 126.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 215.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 315.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 144.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 315.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 315.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 252.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 115.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 261.9 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 261.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 315.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 144.8 |
Au (mp-81) | <1 0 0> | <1 0 1> | 263.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 231.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 252.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 115.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 315.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 107.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 189.4 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 252.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 131.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 115.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 315.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2SiS4 (mp-5838) | 0.2085 | 0.000 | 3 |
Rb2CoBr4 (mp-23366) | 0.2592 | 0.000 | 3 |
Ba2GeS4 (mp-540805) | 0.1548 | 0.000 | 3 |
Ba2CoO4 (mp-19602) | 0.2625 | 0.006 | 3 |
Rb2CoCl4 (mp-23076) | 0.2075 | 0.000 | 3 |
RbBaTaS4 (mp-863024) | 0.3513 | 0.000 | 4 |
KLa(PSe3)2 (mp-571662) | 0.4159 | 0.000 | 4 |
KLa(PS3)2 (mp-560649) | 0.4357 | 0.000 | 4 |
KBaNbS4 (mp-16780) | 0.2336 | 0.000 | 4 |
RbBaMnO4 (mp-19681) | 0.4206 | 0.000 | 4 |
Na7Bi3P12(Pb5O24)2 (mp-686311) | 0.6749 | 0.008 | 5 |
Na3Pb2S3ClO12 (mp-677013) | 0.7138 | 0.000 | 5 |
NaPr9Si6(SO12)2 (mp-686572) | 0.7227 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.6175 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ti_pv S |
Final Energy/Atom-5.8522 eV |
Corrected Energy-174.4772 eV
-174.4772 eV = -163.8619 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
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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)