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-2.300 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.466 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 [2] |
Hall-P 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%)
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) | <1 1 1> | <0 0 1> | 139.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 348.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 224.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 348.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 208.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 299.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 285.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 224.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 313.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 299.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 242.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 299.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 313.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 149.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 174.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 348.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 285.1 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 285.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 233.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 243.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 313.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 285.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 278.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 278.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 174.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 282.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 174.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 243.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 69.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 278.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 201.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 285.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 104.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 313.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 149.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 342.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 348.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 278.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 224.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 242.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 348.2 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.6587 | 0.102 | 3 |
Li9Cr19O48 (mp-851274) | 0.6729 | 0.074 | 3 |
Li9Cr19O48 (mp-853223) | 0.7254 | 0.063 | 3 |
ReHg2O5 (mp-667291) | 0.6773 | 0.000 | 3 |
Li9Nb7V12O48 (mp-850928) | 0.6388 | 0.143 | 4 |
MgP2W2O9 (mvc-10153) | 0.6424 | 0.257 | 4 |
ZnP2W2O9 (mvc-10178) | 0.6443 | 0.308 | 4 |
MgVPO5 (mvc-3281) | 0.6399 | 0.217 | 4 |
MnZnPO5 (mvc-3247) | 0.6083 | 0.029 | 4 |
Na2FePCO7 (mp-775396) | 0.3099 | 0.005 | 5 |
Na2VPCO7 (mp-769565) | 0.3547 | 0.000 | 5 |
Na2FePCO7 (mp-768053) | 0.3230 | 0.162 | 5 |
Na2FePCO7 (mp-768077) | 0.2898 | 0.173 | 5 |
Na2FePCO7 (mp-767960) | 0.3287 | 0.171 | 5 |
Li6VCoP2(CO7)2 (mp-767294) | 0.6219 | 0.056 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5513 | 0.000 | 6 |
Na5LiCo2P2(CO7)2 (mp-770326) | 0.5987 | 0.011 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.5724 | 0.009 | 6 |
Na5LiNi2P2(CO7)2 (mp-771060) | 0.5871 | 0.011 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv P C O |
Final Energy/Atom-6.6942 eV |
Corrected Energy-351.9156 eV
-351.9156 eV = -321.3195 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.9320 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)