Final Magnetic Moment1.999 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-2.303 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaP2(HO2)4 + Ba(PO3)2 + O2 |
Band Gap0.446 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 280.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 82.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 106.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 280.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 213.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 231.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 93.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 231.2 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 124.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 115.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 165.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 165.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 271.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 124.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 247.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 165.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 271.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 165.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 271.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 203.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 135.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 165.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 280.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 213.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 115.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 271.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 280.5 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 1 0> | 165.1 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 247.6 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 213.8 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 106.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 124.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 247.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 247.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 271.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 165.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 82.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 213.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 247.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 271.8 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 231.2 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 271.8 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 271.8 |
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 |
---|---|---|---|
Ho2P4O13 (mp-779522) | 0.6433 | 0.038 | 3 |
Lu2P4O13 (mp-773016) | 0.6298 | 0.064 | 3 |
Er2P4O13 (mp-773003) | 0.6423 | 0.045 | 3 |
Tm2P4O13 (mp-772744) | 0.6394 | 0.047 | 3 |
Li2Cr3O10 (mp-772426) | 0.6112 | 0.093 | 3 |
LiSb(PO3)4 (mp-759419) | 0.5924 | 0.057 | 4 |
Th2Cu(PO4)3 (mp-6698) | 0.6225 | 0.000 | 4 |
CaB2(H6O5)2 (mp-554736) | 0.6330 | 0.012 | 4 |
K2Nd(PO3)5 (mp-559732) | 0.6092 | 0.007 | 4 |
KBa2(PO3)5 (mp-560320) | 0.6429 | 0.000 | 4 |
Rb4LiH3(SO4)4 (mp-709066) | 0.6683 | 0.001 | 5 |
GdP4H4NO12 (mp-560412) | 0.6785 | 0.005 | 5 |
KSmP3HO10 (mp-542266) | 0.5862 | 0.000 | 5 |
RbPrP3HO10 (mp-601292) | 0.6758 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.5885 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv P H O |
Final Energy/Atom-6.3824 eV |
Corrected Energy-354.3564 eV
-354.3564 eV = -331.8831 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
|
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)