Final Magnetic Moment3.999 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-2.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + LiF |
Band Gap0.999 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 263.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 251.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 324.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 210.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 324.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 276.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 302.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 231.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 276.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 139.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 324.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 251.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 205.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 324.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 263.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 139.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 139.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 231.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 276.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 324.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 324.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 324.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 201.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 302.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 251.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 139.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 324.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 273.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 151.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 324.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 139.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 139.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 151.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 151.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 263.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 273.7 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.55 | 0.00 | 0.03 |
0.00 | 4.50 | 0.00 |
0.03 | 0.00 | 4.47 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.23 | 0.00 | 0.35 |
0.00 | 17.06 | 0.00 |
0.35 | 0.00 | 16.19 |
Polycrystalline dielectric constant
εpoly∞
4.17
|
Polycrystalline dielectric constant
εpoly
15.50
|
Refractive Index n2.04 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3SbS4 (mp-752426) | 0.2559 | 0.062 | 3 |
NaCo3O4 (mp-764473) | 0.1921 | 0.284 | 3 |
LiMnO2 (mp-775236) | 0.2683 | 0.000 | 3 |
LiCr2O3 (mp-769787) | 0.2624 | 0.078 | 3 |
NaNi3O4 (mp-765614) | 0.2619 | 0.271 | 3 |
Li3Mn(OF)2 (mp-767557) | 0.2425 | 0.168 | 4 |
Li5Mn3(FeO5)2 (mp-763788) | 0.2335 | 0.028 | 4 |
Li5Mn5(FeO6)2 (mp-765929) | 0.2316 | 0.032 | 4 |
Li2NiO2F (mp-764731) | 0.2344 | 0.089 | 4 |
Li2FeO2F (mp-776711) | 0.2538 | 0.420 | 4 |
Te2Au (mp-1662) | 0.4821 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3899 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4783 | 0.009 | 2 |
VN (mvc-13303) | 0.4961 | 0.183 | 2 |
Te2Au (mp-567525) | 0.4609 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4943 | 0.005 | 5 |
Sb (mp-632286) | 0.5111 | 0.059 | 1 |
Bi (mp-567379) | 0.5423 | 0.062 | 1 |
Bi (mp-23152) | 0.6115 | 0.000 | 1 |
Te (mp-570459) | 0.4921 | 0.044 | 1 |
Sb (mp-104) | 0.6389 | 0.000 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.9532 eV |
Corrected Energy-155.2190 eV
-155.2190 eV = -142.8773 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)