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-0.577 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.080 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 MauguinIbam [72] |
Hall-I 2 2c |
Point Groupmmm |
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%)
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] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 217.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 319.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 177.4 |
C (mp-48) | <1 0 1> | <0 1 0> | 299.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 149.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 266.1 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 299.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 149.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 319.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 279.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 279.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 224.4 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 149.6 |
Si (mp-149) | <1 0 0> | <0 1 0> | 149.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 316.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 79.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 149.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 279.8 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 299.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 266.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 279.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 316.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 279.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 279.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 199.8 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 279.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 199.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 319.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 159.9 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 149.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 149.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 237.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 199.8 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 199.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 199.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 299.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 279.8 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 254.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 279.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 79.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 199.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 279.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 359.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 199.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 74.8 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 237.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 217.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 199.8 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 116.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | -0 | 1 | 0 | 0 | 0 |
-0 | 2 | 2 | 0 | 0 | 0 |
1 | 2 | 25 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
508.1 | 106 | -19.7 | 0 | 0 | 0 |
106 | 624.6 | -56 | 0 | 0 | 0 |
-19.7 | -56 | 45.6 | 0 | 0 | 0 |
0 | 0 | 0 | 1527.8 | 0 | 0 |
0 | 0 | 0 | 0 | 3319.7 | 0 |
0 | 0 | 0 | 0 | 0 | 3030.7 |
Shear Modulus GV2 GPa |
Bulk Modulus KV4 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy17.50 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.97 | -0.00 | 0.00 |
-0.00 | 3.00 | -0.00 |
0.00 | -0.00 | 3.61 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.26 | -0.00 | 0.00 |
-0.00 | 3.29 | -0.00 |
0.00 | -0.00 | 5.36 |
Polycrystalline dielectric constant
εpoly∞
3.19
|
Polycrystalline dielectric constant
εpoly
3.97
|
Refractive Index n1.79 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPS4 (mp-27462) | 0.4885 | 0.005 | 3 |
BPS4 (mp-27724) | 0.4849 | 0.000 | 3 |
CsFeS2 (mp-505632) | 0.6501 | 0.000 | 3 |
AlPS4 (mp-1071955) | 0.4846 | 0.000 | 3 |
RbFeS2 (mp-1078517) | 0.7336 | 0.045 | 3 |
BeCl2 (mp-23267) | 0.1943 | 0.000 | 2 |
BeBr2 (mp-30139) | 0.1124 | 0.000 | 2 |
SiSe2 (mp-22142) | 0.5793 | 0.004 | 2 |
SiS2 (mp-1602) | 0.2819 | 0.000 | 2 |
SiSe2 (mp-568264) | 0.2509 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv I |
Final Energy/Atom-2.8394 eV |
Corrected Energy-17.0366 eV
-17.0366 eV = -17.0366 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)