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 OrderingAFM |
Formation Energy / Atom-2.181 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + H2O |
Band Gap3.058 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 1 0> | 192.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 235.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 217.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 282.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 244.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 195.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 90.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 90.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 154.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 192.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 157.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 115.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 45.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 188.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 157.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 115.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 224.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 188.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 141.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 260.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 188.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 154.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 235.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 90.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 189.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 262.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 352.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 224.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 108.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 262.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 244.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 260.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 235.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 188.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 179.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 108.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 189.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 210.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 296.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 52.5 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VBiO5 (mvc-11632) | 0.6523 | 0.288 | 3 |
ReBiO5 (mvc-8758) | 0.5769 | 0.060 | 3 |
BiMoO5 (mvc-9130) | 0.6668 | 0.191 | 3 |
CrBiO5 (mvc-9134) | 0.6479 | 0.136 | 3 |
BiWO5 (mvc-9129) | 0.6541 | 0.277 | 3 |
SrNi(PO4)2 (mvc-15098) | 0.6068 | 0.149 | 4 |
SrTi(PO4)2 (mvc-2764) | 0.5277 | 0.099 | 4 |
SrMo(PO4)2 (mvc-3000) | 0.4882 | 0.091 | 4 |
SrCr(PO4)2 (mvc-3007) | 0.5545 | 0.095 | 4 |
SrP2WO8 (mvc-3028) | 0.5330 | 0.106 | 4 |
Na6ZnH4(S2O9)2 (mp-695935) | 0.6387 | 0.003 | 5 |
Zn2Hg2H2Se2O11 (mp-759925) | 0.6633 | 0.000 | 5 |
KCoPH2O5 (mp-643954) | 0.6689 | 0.017 | 5 |
CaGaBiB2O7 (mp-698605) | 0.6496 | 0.915 | 5 |
KMnPH2O5 (mp-25048) | 0.5866 | 0.014 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-6.4326 eV |
Corrected Energy-139.0363 eV
-139.0363 eV = -128.6517 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 3.3617 eV (MP Advanced 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)