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-2.030 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.504 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/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 1 0> | 245.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 241.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 254.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 147.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 343.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 327.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 254.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 363.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 290.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 147.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 241.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 245.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 245.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 266.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 305.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 109.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 109.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 266.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 294.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 254.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 245.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 160.7 |
BN (mp-984) | <1 0 0> | <1 1 1> | 266.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 327.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 327.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 295.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 327.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 218.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 343.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 327.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 221.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 343.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 241.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 318.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 327.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 221.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 181.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 254.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 266.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 241.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 221.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 127.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 254.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 109.0 |
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 |
---|---|---|---|
Na3ZnPCO7 (mp-767545) | 0.1636 | 0.002 | 5 |
Na3NiAsCO7 (mp-771547) | 0.1461 | 0.000 | 5 |
Na3VSiCO7 (mp-771420) | 0.1750 | 0.000 | 5 |
Na3CoAsCO7 (mp-773177) | 0.0879 | 0.000 | 5 |
Na3FePCO7 (mp-24996) | 0.1660 | 0.132 | 5 |
Na5LiFe2P2(CO7)2 (mp-773529) | 0.1594 | 0.157 | 6 |
Na5LiFe2P2(CO7)2 (mp-773528) | 0.1640 | 0.003 | 6 |
Na5LiFe2P2(CO7)2 (mp-773523) | 0.1693 | 0.148 | 6 |
Na5LiFe2P2(CO7)2 (mp-770144) | 0.1617 | 0.001 | 6 |
Na5LiFe2P2(CO7)2 (mp-773446) | 0.1695 | 0.188 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv As C O |
Final Energy/Atom-6.1286 eV |
Corrected Energy-349.2833 eV
-349.2833 eV = -318.6872 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)