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-2.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa5LiFe2P2(CO7)2 + FeCO3 + Li3PO4 |
Band Gap4.004 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 -1> | 250.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 168.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 250.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 330.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 241.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 198.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 280.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 206.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 66.1 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 83.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 336.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 250.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 198.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 66.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 224.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 198.2 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 206.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 280.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 224.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 336.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 224.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 179.1 |
C (mp-66) | <1 0 0> | <0 1 -1> | 167.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 330.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 168.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 330.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 330.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 167.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 198.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 336.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 198.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 280.2 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 83.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 179.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 167.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 179.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 264.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 268.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 280.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 168.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 336.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 264.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 259.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 280.2 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 280.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 179.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 132.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 179.1 |
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 |
---|---|---|---|
Ca3ReN4 (mp-1030245) | 0.7179 | 0.000 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.7308 | 0.362 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.6887 | 0.053 | 4 |
Na3Ca(BO2)5 (mp-542719) | 0.6901 | 0.000 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.7161 | 0.002 | 4 |
NaLiCO3 (mp-556783) | 0.7121 | 0.000 | 4 |
Li3CoSiCO7 (mp-771415) | 0.2736 | 0.105 | 5 |
Li3MnPCO7 (mp-767316) | 0.2384 | 0.249 | 5 |
Li3CoPCO7 (mp-767912) | 0.2558 | 0.173 | 5 |
Li3FePCO7 (mp-767888) | 0.2104 | 0.162 | 5 |
Li3NiPCO7 (mp-767883) | 0.2813 | 0.096 | 5 |
Li12MnFe3P4(CO7)4 (mp-767694) | 0.2109 | 0.042 | 6 |
NaLi5Fe2P2(CO7)2 (mp-773409) | 0.0973 | 0.164 | 6 |
NaLi2FePCO7 (mp-772706) | 0.2115 | 0.020 | 6 |
NaLi5Fe2P2(CO7)2 (mp-773735) | 0.0800 | 0.154 | 6 |
NaLi5Fe2P2(CO7)2 (mp-772602) | 0.1217 | 0.153 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Fe_pv P C O |
Final Energy/Atom-6.5265 eV |
Corrected Energy-369.9754 eV
-369.9754 eV = -339.3793 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)