Final Magnetic Moment0.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiAsO4 + Na2BiAsCO7 + CO2 + O2 |
Band Gap0.000 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 [4] |
HallP 2yb |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 328.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 109.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 324.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 196.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 284.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 219.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 136.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 273.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 324.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 203.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 203.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 273.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 204.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 121.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 136.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 54.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 196.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 219.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 136.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 98.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 54.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 109.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 203.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 203.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 164.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 284.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 243.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 203.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 140.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 70.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 178.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 324.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 162.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 266.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 284.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 294.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 121.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 294.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 284.3 |
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 |
---|---|---|---|
Bi(BO2)3 (mp-23349) | 0.7351 | 0.001 | 3 |
Bi(BO2)3 (mp-1079609) | 0.7385 | 0.006 | 3 |
CuSeO4 (mp-554040) | 0.7489 | 0.000 | 3 |
Li3Fe(BO2)5 (mp-761304) | 0.6397 | 0.132 | 4 |
Li3V(BO2)5 (mp-770344) | 0.6563 | 0.111 | 4 |
CaGaBO4 (mp-557855) | 0.5825 | 0.000 | 4 |
K6Be4C6O19 (mp-555866) | 0.6625 | 0.000 | 4 |
Li3Mn(BO2)5 (mp-771291) | 0.6553 | 0.198 | 4 |
LiCePCO7 (mp-768198) | 0.3551 | 0.070 | 5 |
NaBiCSO7 (mp-770332) | 0.3039 | 0.039 | 5 |
NaFeAsCO7 (mp-773210) | 0.3307 | 0.240 | 5 |
NaBiPCO7 (mp-768122) | 0.2052 | 0.070 | 5 |
LiCuCSO7 (mp-768599) | 0.3468 | 0.060 | 5 |
KLiMnPCO7 (mp-764256) | 0.6183 | 0.000 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5044 | 0.062 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.5878 | 0.016 | 6 |
KLi2MnPCO7 (mp-764310) | 0.6629 | 0.070 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.6488 | 0.288 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi As C O |
Final Energy/Atom-6.1600 eV |
Corrected Energy-145.3514 eV
-145.3514 eV = -135.5194 eV (uncorrected energy) - 9.8321 eV (MP Anion 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)