Final Magnetic Moment6.948 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs3As + Cs2As3 + Mn |
Band Gap0.012 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 92.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 203.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 163.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 184.7 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 184.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 147.7 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 109.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 256.5 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 258.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 163.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 277.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 166.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 313.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 145.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.9 |
| InAs (mp-20305) | <1 1 1> | <1 0 1> | 327.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 163.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 153.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 147.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 327.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 272.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 217.6 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 277.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 55.4 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 92.3 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 163.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 145.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 147.7 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 218.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 92.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 203.1 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.7 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 205.2 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 327.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.1 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 54.5 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.5 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 272.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 166.2 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 203.1 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 272.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 92.3 |
| Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 256.5 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 272.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 272.6 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 218.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 240.1 |
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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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CeCdAsO (mp-10316) | 0.3968 | 0.019 | 4 |
| CeZnSbO (mp-22620) | 0.3805 | 0.030 | 4 |
| CeFeAsO (mp-605060) | 0.3750 | 0.131 | 4 |
| CuBiTeO (mp-545369) | 0.3611 | 0.019 | 4 |
| LaAgSO (mp-6625) | 0.3811 | 0.001 | 4 |
| CuBr (mp-22917) | 0.6670 | 0.002 | 2 |
| Sn4Pd (mp-2128) | 0.6572 | 0.000 | 2 |
| CuI (mp-22863) | 0.6260 | 0.014 | 2 |
| MnSe (mp-604910) | 0.6089 | 0.031 | 2 |
| Sn4Pt (mp-20662) | 0.6716 | 0.000 | 2 |
| LuIO (mp-973585) | 0.4067 | 0.000 | 3 |
| RbMnAs (mp-20242) | 0.3483 | 0.038 | 3 |
| TmIO (mp-27439) | 0.4226 | 0.000 | 3 |
| UIN (mp-27763) | 0.3471 | 0.000 | 3 |
| RbMnP (mp-21413) | 0.3297 | 0.014 | 3 |
| SrNd5Fe6(AsO)6 (mp-694989) | 0.5752 | 0.174 | 5 |
| Nd5Fe5As5O4F (mp-698941) | 0.5463 | 0.160 | 5 |
| SrNd7Fe8(AsO)8 (mp-705458) | 0.5711 | 0.162 | 5 |
| Ce8Fe8As8O7F (mp-705511) | 0.4405 | 0.113 | 5 |
| Sm6Fe6As6O5F (mp-697821) | 0.4877 | 0.171 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Mn_pv As |
Final Energy/Atom-5.1476 eV |
Corrected Energy-30.8856 eV
-30.8856 eV = -30.8856 eV (uncorrected energy)
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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)