Final Magnetic Moment0.091 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-2.423 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.170 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 244.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 279.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 251.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 225.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 150.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 239.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 57.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 104.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 209.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 174.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 275.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 225.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 231.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 296.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 35.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 314.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 209.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 104.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 206.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 206.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 104.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 251.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 137.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 173.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 300.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 334.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 244.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 244.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 70.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 296.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 173.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 115.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 173.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 300.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 296.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 300.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 244.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 314.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 231.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 275.5 |
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 |
---|---|---|---|
Li9Cr19O48 (mp-851274) | 0.7254 | 0.074 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.6795 | 0.091 | 4 |
Li9V12Te7O48 (mp-849282) | 0.6777 | 0.057 | 4 |
VZnPO5 (mvc-3306) | 0.6139 | 0.083 | 4 |
MgMnPO5 (mvc-3301) | 0.6689 | 0.050 | 4 |
ZnFePO5 (mvc-3277) | 0.6751 | 0.151 | 4 |
Li2FePCO7 (mp-771375) | 0.3098 | 0.157 | 5 |
Li2FePCO7 (mp-770228) | 0.3291 | 0.168 | 5 |
Li2FePCO7 (mp-770167) | 0.3292 | 0.160 | 5 |
Li2FePCO7 (mp-770166) | 0.2946 | 0.015 | 5 |
Li2FePCO7 (mp-770161) | 0.3194 | 0.186 | 5 |
Li12V3FeP4(CO7)4 (mp-767693) | 0.5151 | 0.061 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.5191 | 0.047 | 6 |
Li6VCoP2(CO7)2 (mp-767294) | 0.5132 | 0.056 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.4990 | 0.009 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.5111 | 0.011 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv P C O |
Final Energy/Atom-6.9554 eV |
Corrected Energy-359.8948 eV
Uncorrected energy = -333.8588 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -359.8948 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)