Final Magnetic Moment0.008 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-0.608 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.961 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 337.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 153.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 153.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 153.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 112.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 281.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 337.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 168.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 281.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 337.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 142.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 337.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 142.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 224.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 168.6 |
C (mp-66) | <1 0 0> | <0 1 1> | 153.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 337.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 281.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 224.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 153.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 281.0 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 142.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 168.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 281.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 337.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 337.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 281.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 281.0 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 153.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 168.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 168.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 224.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 153.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 153.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 112.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 281.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 168.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 337.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 281.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 224.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 168.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 281.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 337.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 224.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 337.2 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.29363 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01440 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04265 |
Piezoelectric Modulus ‖eij‖max0.29363 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.62 | 0.00 | 0.00 |
0.00 | 4.72 | 0.00 |
0.00 | 0.00 | 5.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.01 | 0.00 | 0.00 |
0.00 | 8.22 | 0.00 |
0.00 | 0.00 | 8.69 |
Polycrystalline dielectric constant
εpoly∞
4.89
|
Polycrystalline dielectric constant
εpoly
9.31
|
Refractive Index n2.21 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KPO3 (mp-675976) | 0.5892 | 1.511 | 3 |
TlNO2 (mp-676400) | 0.7372 | 0.066 | 3 |
RbH2N (mp-697144) | 0.7332 | 0.000 | 3 |
BaSO2 (mp-696582) | 0.6631 | 0.427 | 3 |
LiH2N (mp-1087524) | 0.7358 | 0.096 | 3 |
BaH4(ClO)2 (mp-690703) | 0.6538 | 0.023 | 4 |
SrH2Br2O (mp-643356) | 0.6610 | 0.005 | 4 |
BaH2Cl2O (mp-642661) | 0.6817 | 0.030 | 4 |
SrH2I2O (mp-703295) | 0.6607 | 0.000 | 4 |
BaH4(BrO)2 (mp-696806) | 0.7216 | 0.010 | 4 |
Rb2Se5 (mp-620372) | 0.1934 | 0.000 | 2 |
Rb2S5 (mp-16911) | 0.4333 | 0.000 | 2 |
K2S5 (mp-17146) | 0.4493 | 0.000 | 2 |
Cs2S3 (mp-1079600) | 0.5169 | 0.000 | 2 |
Rb2S3 (mp-7446) | 0.5524 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Se |
Final Energy/Atom-3.3605 eV |
Corrected Energy-103.5339 eV
Uncorrected energy = -94.0939 eV
Composition-based energy adjustment (-0.472 eV/atom x 20.0 atoms) = -9.4400 eV
Corrected energy = -103.5339 eV
|
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)