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 OrderingNM |
Formation Energy / Atom-2.962 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.250 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2MnF6 + MnF2 |
Band Gap1.945 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/n [85] |
HallP 4ab 1ab |
Point Group4/m |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 329.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 210.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 329.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 298.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 329.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 329.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 263.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 149.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 329.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 223.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 298.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 223.5 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 298.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 298.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 329.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 223.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 105.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 158.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 168.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 298.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 316.1 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 199.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 298.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 263.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 197.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 263.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 298.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 298.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 66.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 298.0 |
Al (mp-134) | <1 1 1> | <1 1 0> | 223.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 210.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 105.4 |
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 |
---|---|---|---|
CsMnF4 (mp-616604) | 0.3999 | 0.198 | 3 |
CsTiF4 (mp-504701) | 0.4821 | 0.000 | 3 |
RbFeF4 (mp-619475) | 0.5460 | 0.008 | 3 |
CsFeF4 (mp-554225) | 0.4803 | 0.000 | 3 |
CsFeF4 (mp-605026) | 0.4885 | 0.000 | 3 |
Cs2Pd(IBr2)2 (mp-23099) | 0.7230 | 0.002 | 4 |
BiF5 (mvc-15798) | 0.7247 | 0.010 | 2 |
SbF5 (mvc-14697) | 0.7467 | 0.004 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Cs_sv Mn_pv F |
Final Energy/Atom-5.0417 eV |
Corrected Energy-135.0645 eV
Uncorrected energy = -121.0005 eV
Composition-based energy adjustment (-0.462 eV/atom x 16.0 atoms) = -7.3920 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -135.0645 eV
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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)