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-1.183 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.358 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 208.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 240.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 240.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 60.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 80.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 100.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 180.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 161.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 201.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 301.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 301.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 117.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 242.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 301.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 242.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 242.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 180.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.6 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 201.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 255.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 180.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 180.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 201.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 201.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 301.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 201.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 240.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 242.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 161.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 242.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 100.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 100.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 240.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 301.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 180.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 201.5 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 301.0 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 240.8 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 240.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 240.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 255.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 1> | 117.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 161.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 1 1> | 201.5 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.08932 | 0.01992 | 0.16884 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04609 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.19205 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.41 | 0.00 | 0.00 |
0.00 | 3.60 | 0.00 |
0.00 | 0.00 | 4.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.51 | 0.00 | 0.00 |
0.00 | 6.89 | 0.00 |
0.00 | 0.00 | 9.34 |
Polycrystalline dielectric constant
εpoly∞
3.76
|
Polycrystalline dielectric constant
εpoly
7.92
|
Refractive Index n1.94 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KPO3 (mp-675976) | 0.6874 | 1.511 | 3 |
RbH2N (mp-697144) | 0.6418 | 0.000 | 3 |
BaSO2 (mp-696582) | 0.5777 | 0.427 | 3 |
NbSeCl3 (mp-570270) | 0.7077 | 0.000 | 3 |
KH2N (mp-24428) | 0.6312 | 0.000 | 3 |
BaH4(ClO)2 (mp-690703) | 0.6439 | 0.023 | 4 |
SrH2Br2O (mp-643356) | 0.6849 | 0.005 | 4 |
BaH2Cl2O (mp-642661) | 0.7158 | 0.030 | 4 |
SrH2I2O (mp-703295) | 0.7055 | 0.000 | 4 |
BaH4(BrO)2 (mp-696806) | 0.7111 | 0.010 | 4 |
Cs2Se3 (mp-7449) | 0.2101 | 0.000 | 2 |
K2S3 (mp-7667) | 0.1250 | 0.000 | 2 |
Rb2Se3 (mp-7447) | 0.2590 | 0.000 | 2 |
Cs2S3 (mp-1079600) | 0.1848 | 0.000 | 2 |
K2Se3 (mp-7670) | 0.3910 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv S |
Final Energy/Atom-3.6595 eV |
Corrected Energy-40.5755 eV
-40.5755 eV = -36.5947 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)
|
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)