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-2.348 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + Na5LiFe2P2(CO7)2 + Li3PO4 |
Band Gap3.714 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 [1] |
HallP 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) | <0 0 1> | <1 1 1> | 162.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 266.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 299.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 333.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 316.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 146.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 299.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 292.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 100.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 162.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 66.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 233.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 33.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 233.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 146.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 225.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 266.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 172.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 316.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 146.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 219.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 114.7 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 233.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 57.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 114.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 233.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 166.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 135.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 292.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 162.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 243.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 219.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 233.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 299.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 146.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 299.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 333.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 299.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 292.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 316.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 299.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 172.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 266.6 |
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 |
---|---|---|---|
Ca3ReN4 (mp-1030245) | 0.7356 | 0.000 | 3 |
Na3ZnPCO7 (mp-767545) | 0.2518 | 0.002 | 5 |
Na3MnAsCO7 (mp-771476) | 0.2398 | 0.115 | 5 |
Na3VSiCO7 (mp-771420) | 0.2555 | 0.000 | 5 |
Na3CuSiCO7 (mp-771162) | 0.2527 | 0.057 | 5 |
Na3MnPCO7 (mp-19261) | 0.2350 | 0.000 | 5 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.1935 | 0.242 | 6 |
Na5LiFe2P2(CO7)2 (mp-773523) | 0.1812 | 0.148 | 6 |
Na5LiMn2P2(CO7)2 (mp-773420) | 0.1918 | 0.082 | 6 |
Na5LiMn2P2(CO7)2 (mp-773941) | 0.1903 | 0.081 | 6 |
Na5LiFe2P2(CO7)2 (mp-773446) | 0.1855 | 0.188 | 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-6.5730 eV |
Corrected Energy-370.0571 eV
Uncorrected energy = -341.7971 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -370.0571 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)