Final Magnetic Moment5.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.834 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Mn3Cl8 + Na6MnCl8 |
Band Gap2.098 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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) | <0 0 1> | <0 0 1> | 270.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 243.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 269.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 189.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 215.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 215.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 167.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 233.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 233.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 233.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 327.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 323.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 216.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 323.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 176.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 215.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 186.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 233.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 269.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 167.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 96.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 135.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 88.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 251.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 351.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 243.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 88.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 264.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 243.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 186.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 88.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 140.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 243.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 327.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 135.1 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 140.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 216.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 215.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 99.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 351.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 167.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 215.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 264.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 135.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 167.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 327.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 323.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 351.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 264.6 |
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 |
---|---|---|---|
Na2TiCl4 (mp-29392) | 0.2189 | 0.116 | 3 |
Ca2HfO4 (mp-752413) | 0.2788 | 0.004 | 3 |
Na2CdCl4 (mp-28658) | 0.2035 | 0.008 | 3 |
Mn2GeO4 (mp-25032) | 0.3166 | 0.068 | 3 |
Na2MgCl4 (mp-28657) | 0.0912 | 0.013 | 3 |
Li7V4O11F (mp-764844) | 0.6776 | 0.133 | 4 |
Li6Mn2O5F2 (mp-767468) | 0.6339 | 0.079 | 4 |
Li4Ti2Mn3O10 (mp-763669) | 0.6671 | 0.445 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.6272 | 0.042 | 4 |
Li6V2O5F2 (mp-765257) | 0.6578 | 0.253 | 4 |
Cr3N4 (mp-1014365) | 0.6061 | 0.268 | 2 |
Ti3N4 (mp-1080192) | 0.6501 | 0.100 | 2 |
Cr3Se4 (mp-27840) | 0.7361 | 0.429 | 2 |
Cr3S4 (mp-1077959) | 0.7331 | 0.000 | 2 |
Cr3S4 (mp-964) | 0.7358 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mn_pv Cl |
Final Energy/Atom-4.2341 eV |
Corrected Energy-64.1888 eV
Uncorrected energy = -59.2768 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -64.1888 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)