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-1.002 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. |
Density1.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.696 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 |
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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 130.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 238.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 130.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 175.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 46.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 55.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 173.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 173.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 193.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 140.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 194.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 164.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 70.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 108.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 238.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 287.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 214.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 275.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 346.4 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 275.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 55.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 140.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 304.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 183.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 91.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 210.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 151.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 238.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 193.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 195.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 210.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 183.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 138.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 140.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 193.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 293.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 262.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 293.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 193.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 210.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 140.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
240 | 46 | 95 | 0 | 78 | 0 |
46 | 150 | 66 | 0 | 17 | 0 |
95 | 66 | 138 | 0 | 44 | 0 |
0 | 0 | 0 | 79 | 0 | 35 |
78 | 17 | 44 | 0 | 103 | 0 |
0 | 0 | 0 | 35 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -0.2 | -3.4 | 0 | -3.6 | 0 |
-0.2 | 8.5 | -4.1 | 0 | 0.4 | 0 |
-3.4 | -4.1 | 12.2 | 0 | -1.9 | 0 |
0 | 0 | 0 | 15.3 | 0 | -6.0 |
-3.6 | 0.4 | -1.9 | 0 | 13.1 | 0 |
0 | 0 | 0 | -6.0 | 0 | 13.6 |
Shear Modulus GV76 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR83 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH94 GPa |
Elastic Anisotropy1.97 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.62 | 0.00 | 0.32 |
0.00 | 4.54 | 0.00 |
0.32 | 0.00 | 4.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.40 | 0.00 | 1.60 |
0.00 | 9.60 | 0.00 |
1.60 | 0.00 | 8.45 |
Polycrystalline dielectric constant
εpoly∞
4.48
|
Polycrystalline dielectric constant
εpoly
9.48
|
Refractive Index n2.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaAsPt (mp-8458) | 0.7141 | 0.000 | 3 |
BiOF (mp-762304) | 0.4453 | 0.007 | 3 |
ZrSeO (mp-756361) | 0.6211 | 0.035 | 3 |
KCoN (mp-1029444) | 0.7185 | 0.029 | 3 |
BaPPt (mp-21236) | 0.6879 | 0.000 | 3 |
TmCl2 (mp-27302) | 0.6892 | 0.269 | 2 |
MgH2 (mp-568441) | 0.7132 | 0.042 | 2 |
SmI2 (mp-581941) | 0.6741 | 0.112 | 2 |
SnO2 (mp-562610) | 0.6778 | 0.286 | 2 |
MgH2 (mp-569051) | 0.6237 | 0.040 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Be_sv N |
Final Energy/Atom-5.5358 eV |
Corrected Energy-66.4292 eV
-66.4292 eV = -66.4292 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)