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 OrderingNon-magnetic |
Formation Energy / Atom-2.658 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.388 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 |
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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.3 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 286.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 337.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 282.5 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 337.5 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 286.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 241.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.3 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 106.8 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 116.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 337.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 282.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 289.3 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 106.8 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 48.2 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 213.6 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 337.5 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 337.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 289.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 106.8 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 241.1 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 241.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 241.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 337.5 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 241.1 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 337.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 337.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 282.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 106.8 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 282.5 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 188.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 286.0 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 232.5 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 232.5 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 289.3 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 282.5 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 282.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 337.5 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 286.0 |
| C (mp-66) | <1 0 0> | <0 0 1> | 337.5 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.9 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 337.5 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 337.5 |
| C (mp-66) | <1 1 0> | <0 1 1> | 106.8 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 337.5 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 192.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 188.3 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ba2V2ZnO8 (mp-565665) | 0.6120 | 0.003 | 4 |
| CaBeB2O5 (mp-554315) | 0.6764 | 0.004 | 4 |
| Ce3Si2BO10 (mp-558019) | 0.6965 | 0.002 | 4 |
| GaH13(C2N)2 (mp-570588) | 0.6761 | 0.152 | 4 |
| Ba2B5ClO9 (mp-555742) | 0.6934 | 0.000 | 4 |
| Dy2B4O9 (mp-16600) | 0.7172 | 0.018 | 3 |
| La2B4O9 (mp-752449) | 0.7208 | 0.008 | 3 |
| Er2B4O9 (mp-756914) | 0.6996 | 0.022 | 3 |
| Ho2B4O9 (mp-768301) | 0.7061 | 0.031 | 3 |
| Lu2B4O9 (mp-772781) | 0.6852 | 0.040 | 3 |
| EuH4S2NO8 (mp-774926) | 0.6065 | 0.000 | 5 |
| Ca2SiB5H5O14 (mp-850516) | 0.7131 | 0.003 | 5 |
| Al6H16C5(Cl2O)6 (mp-775365) | 0.7167 | 0.072 | 5 |
| Zn2Si3Pb4SO15 (mp-559184) | 0.7407 | 0.000 | 5 |
| H6C3SN3O2F3 (mp-555728) | 0.7124 | 0.366 | 6 |
| NaSnPHO4F (mp-766448) | 0.7329 | 0.015 | 6 |
| Zn4P3H10C2NO13 (mp-736581) | 0.6582 | 0.029 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pr_3 S O |
Final Energy/Atom-6.6147 eV |
Corrected Energy-345.2876 eV
-345.2876 eV = -317.5066 eV (uncorrected energy) - 27.7810 eV (MP Anion Correction)
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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)