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-1.394 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.172 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 1> | 82.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 288.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 343.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 250.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 288.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 250.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 246.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 250.8 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 288.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 250.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 165.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 333.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 250.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 286.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 200.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 250.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 343.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 333.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 246.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 343.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 200.7 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 288.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 47.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 246.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 250.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 200.7 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 288.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 333.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 343.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 82.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 143.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 200.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 333.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 238.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 286.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 190.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 190.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 82.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 95.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 190.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 246.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 333.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 343.2 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 200.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 286.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 200.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 250.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 191.1 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 150.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
51 | 22 | 25 | 0 | -5 | 0 |
22 | 41 | 22 | 0 | 3 | 0 |
25 | 22 | 45 | 0 | 2 | 0 |
0 | 0 | 0 | 14 | 0 | 4 |
-5 | 3 | 2 | 0 | 12 | 0 |
0 | 0 | 0 | 4 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.2 | -12 | -13.2 | 0 | 20 | 0 |
-12 | 37.3 | -10.9 | 0 | -11.7 | 0 |
-13.2 | -10.9 | 35 | 0 | -9.8 | 0 |
0 | 0 | 0 | 78.8 | 0 | -21.2 |
20 | -11.7 | -9.8 | 0 | 96.7 | 0 |
0 | 0 | 0 | -21.2 | 0 | 74.8 |
Shear Modulus GV13 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.33 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.73 | 0.00 | -2.98 |
0.00 | 6.65 | -0.00 |
-2.98 | -0.00 | 6.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.87 | 0.00 | -2.79 |
0.00 | 13.02 | 0.00 |
-2.79 | 0.00 | 11.34 |
Polycrystalline dielectric constant
εpoly∞
7.91
|
Polycrystalline dielectric constant
εpoly
13.08
|
Refractive Index n2.81 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Se |
Final Energy/Atom-4.3639 eV |
Corrected Energy-26.1832 eV
-26.1832 eV = -26.1832 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)