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-1.908 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.304 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 185.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 319.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 332.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 216.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 237.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 233.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 355.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 213.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 332.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 319.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 247.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 332.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 233.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 237.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 233.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 237.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 332.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 233.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 258.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 142.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 216.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 287.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 233.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 106.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 233.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 177.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 284.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 284.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 248.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 213.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 123.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 248.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.7 |
BN (mp-984) | <1 0 0> | <1 1 1> | 172.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 247.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 319.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 185.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 233.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 258.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 319.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 213.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 248.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 142.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.7 |
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 |
---|---|---|---|
Na3VAsCO7 (mp-771560) | 0.1839 | 0.046 | 5 |
Na3FeAsCO7 (mp-771494) | 0.1461 | 0.000 | 5 |
Na3CoAsCO7 (mp-773177) | 0.0944 | 0.000 | 5 |
Na3MgPCO7 (mp-768154) | 0.1959 | 0.000 | 5 |
Na3CuSiCO7 (mp-771162) | 0.2120 | 0.057 | 5 |
Na2LiFePCO7 (mp-773678) | 0.2332 | 0.132 | 6 |
Na5LiFe2P2(CO7)2 (mp-773529) | 0.2316 | 0.157 | 6 |
Na5LiFe2P2(CO7)2 (mp-773528) | 0.2387 | 0.003 | 6 |
Na5LiFe2P2(CO7)2 (mp-770144) | 0.2221 | 0.001 | 6 |
Na5LiFe2P2(CO7)2 (mp-769718) | 0.2064 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv As C O |
Final Energy/Atom-5.8434 eV |
Corrected Energy-332.1783 eV
-332.1783 eV = -303.8582 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 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)