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-2.424 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density5.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi3PO7 + BiPO4 + Mg3(PO4)2 |
Band Gap2.359 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 251.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 251.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 251.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 166.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 244.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 251.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 251.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 251.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 251.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 111.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 246.8 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 111.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 223.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 201.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 111.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 151.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 246.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 223.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 151.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 251.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 166.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 251.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 223.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 201.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 251.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 50.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 251.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 251.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 151.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 151.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 251.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 302.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 251.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 251.8 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 122.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 201.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 251.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 251.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 251.8 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 158.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 158.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 158.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 201.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 251.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 201.4 |
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 |
---|---|---|---|
La2SiO5 (mp-771045) | 0.5553 | 0.050 | 3 |
La2SiO5 (mp-752717) | 0.5545 | 0.008 | 3 |
Eu2SiO5 (mp-867966) | 0.5404 | 0.000 | 3 |
Y2SiO5 (mp-3520) | 0.5361 | 0.000 | 3 |
BiPO4 (mvc-9620) | 0.5511 | 0.101 | 3 |
MgSb2P2O9 (mvc-9682) | 0.4467 | 0.142 | 4 |
ZnBi2P2O9 (mvc-9675) | 0.4232 | 0.158 | 4 |
CaSb2P2O9 (mvc-9691) | 0.3398 | 0.072 | 4 |
MgAg2P2O9 (mvc-9823) | 0.4968 | 0.107 | 4 |
SrZnNi(PO4)2 (mvc-16452) | 0.4998 | 0.017 | 5 |
SrMgV(PO4)2 (mvc-2997) | 0.4844 | 0.026 | 5 |
SrVZn(PO4)2 (mvc-2998) | 0.4864 | 0.036 | 5 |
SrCaV(PO4)2 (mvc-3010) | 0.4123 | 0.028 | 5 |
SrCaNi(PO4)2 (mvc-3009) | 0.4927 | 0.024 | 5 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.7493 | 0.006 | 6 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.7200 | 0.000 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.7011 | 0.005 | 6 |
NaCa8SmTi10(SiO5)10 (mp-705853) | 0.7080 | 0.002 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.7402 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Bi P O |
Final Energy/Atom-6.5969 eV |
Corrected Energy-394.7085 eV
-394.7085 eV = -369.4261 eV (uncorrected energy) - 25.2824 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)