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-1.393 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.721 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 232.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 232.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 296.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 206.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 247.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 65.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 191.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 346.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 255.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 305.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 228.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 245.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 325.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 191.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 318.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 65.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 191.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 325.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 65.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 255.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 318.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 318.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 260.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 191.3 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 245.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 232.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 174.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 260.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 255.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 174.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 242.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 232.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 103.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 191.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 247.3 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 163.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 318.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 191.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 247.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 260.5 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 65.1 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 325.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 255.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 346.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 127.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.02 | 0.00 | 0.16 |
0.00 | 3.08 | 0.00 |
0.16 | 0.00 | 3.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.04 | -0.00 | -1.18 |
-0.00 | 7.10 | 0.00 |
-1.18 | 0.00 | 8.24 |
Polycrystalline dielectric constant
εpoly∞
3.13
|
Polycrystalline dielectric constant
εpoly
8.46
|
Refractive Index n1.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrPO4 (mp-850489) | 0.7132 | 0.067 | 3 |
TaAsO5 (mvc-5357) | 0.7375 | 0.165 | 3 |
Mg3(PO6)2 (mp-867981) | 0.6764 | 0.555 | 3 |
CrPO4 (mp-767021) | 0.7061 | 0.064 | 3 |
P2W2O9 (mvc-10117) | 0.7422 | 0.071 | 3 |
MgH2SeO5 (mp-23966) | 0.1456 | 0.000 | 4 |
NiH2SO5 (mp-643570) | 0.2175 | 0.000 | 4 |
MnH2SeO5 (mp-643412) | 0.1116 | 0.000 | 4 |
CoH2SeO5 (mp-25484) | 0.0711 | 0.000 | 4 |
NiH2SeO5 (mp-25600) | 0.1123 | 0.000 | 4 |
Rb2CoH12(SeO7)2 (mp-633474) | 0.5687 | 0.022 | 5 |
Cs2CuH12(SO7)2 (mp-542944) | 0.5749 | 0.008 | 5 |
Fe2CoAs2(H5O7)2 (mp-542798) | 0.5244 | 0.215 | 5 |
RbGa2P2H5O11 (mp-24729) | 0.5614 | 0.001 | 5 |
Cs2FeH12(SO7)2 (mp-25752) | 0.5613 | 0.000 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.7000 | 0.052 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H Se O |
Final Energy/Atom-5.0004 eV |
Corrected Energy-96.8769 eV
Uncorrected energy = -90.0069 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -96.8769 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)