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-1.808 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Mn(AsO3)2 |
Band Gap1.999 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 218.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 253.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 312.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 208.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 282.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 312.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 218.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 312.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 312.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 246.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 211.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 312.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 156.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 246.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 316.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 261.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 243.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 343.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 156.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 93.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 189.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 249.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 280.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 218.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 312.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 218.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 218.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 304.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 208.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 312.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 246.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 282.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 208.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 208.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 208.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 312.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 218.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 282.1 |
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 |
---|---|---|---|
NiAsO4 (mp-635257) | 0.4992 | 0.148 | 3 |
MnPO4 (mp-771363) | 0.4760 | 0.025 | 3 |
NbFeO4 (mp-771457) | 0.4761 | 0.560 | 3 |
MnPO4 (mp-540007) | 0.4080 | 0.003 | 3 |
MnPO4 (mp-566973) | 0.4077 | 0.003 | 3 |
MnCo(PO4)2 (mp-775270) | 0.3839 | 0.051 | 4 |
Co3Cu(PO4)4 (mp-775177) | 0.3318 | 0.161 | 4 |
MnCu3(PO4)4 (mp-775168) | 0.2527 | 0.162 | 4 |
MnCu(PO4)2 (mp-775025) | 0.3856 | 0.008 | 4 |
Mn3Cu(PO4)4 (mp-772001) | 0.2876 | 0.017 | 4 |
As2O5 (mp-1788) | 0.7435 | 0.000 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.5279 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.5383 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.5377 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5189 | 0.300 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.5713 | 0.333 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv As O |
Final Energy/Atom-6.6616 eV |
Corrected Energy-177.8382 eV
-177.8382 eV = -159.8781 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 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)