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-1.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + ZnO |
Band Gap0.003 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 238.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 238.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 247.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 239.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 238.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 126.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 141.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 319.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 342.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 302.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 261.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 238.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 319.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 168.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 245.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 334.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 136.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 82.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 165.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 165.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 159.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 273.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 286.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 319.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 100.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 165.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 362.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 336.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 221.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 221.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 204.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 221.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 165.2 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 334.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 238.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 221.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 143.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 238.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 302.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 221.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 241.7 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 102.3 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 228.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 143.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 161.1 |
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 |
---|---|---|---|
LiInSe2 (mp-20310) | 0.1043 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1154 | 0.000 | 3 |
NbZn2N3 (mp-1029422) | 0.1114 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.0807 | 0.004 | 3 |
BeGeN2 (mp-1019550) | 0.1089 | 0.000 | 3 |
LiCo7O7F (mp-764039) | 0.1827 | 0.061 | 4 |
Li2ZnSnS4 (mp-555186) | 0.0979 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.1655 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.1630 | 0.025 | 4 |
GaSi3C3N (mp-1079836) | 0.2043 | 0.068 | 4 |
MgSe (mp-1018040) | 0.1534 | 0.042 | 2 |
YbF (mp-981262) | 0.1533 | 0.344 | 2 |
InN (mp-22205) | 0.1534 | 0.000 | 2 |
AgI (mp-22894) | 0.1530 | 0.001 | 2 |
BeO (mp-2542) | 0.1539 | 0.000 | 2 |
Ge (mp-1007760) | 0.1814 | 0.121 | 1 |
Si (mp-165) | 0.1830 | 0.011 | 1 |
C (mp-611426) | 0.2444 | 0.146 | 1 |
C (mp-47) | 0.1861 | 0.162 | 1 |
Ge (mp-1091415) | 0.2410 | 0.008 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Zn O |
Final Energy/Atom-5.2041 eV |
Corrected Energy-228.9346 eV
-228.9346 eV = -208.1654 eV (uncorrected energy) - 14.0458 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)