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-1.097 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. |
Density2.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4CN2O + H6C(NO)2 + BaS2 + BaCO3 + H8S5N2 + C |
Band Gap4.176 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 1 0> | <1 0 -1> | 251.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 307.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 222.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 307.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 296.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 307.4 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 214.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 307.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 184.5 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 251.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 307.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 307.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 123.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 107.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 251.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 296.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 307.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 307.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 307.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 307.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 123.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 222.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 167.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 214.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 307.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 307.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 307.4 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 251.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 123.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 123.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.4 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 214.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 222.3 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 222.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 222.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 184.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 251.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.9 |
Si (mp-149) | <1 1 1> | <1 0 0> | 307.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 184.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 222.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 123.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 296.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 307.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 307.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 307.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 307.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 167.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 245.9 |
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 |
---|---|---|---|
Cu2SbO5 (mp-622628) | 0.6785 | 1.175 | 3 |
SrH4O3 (mp-626727) | 0.6872 | 0.006 | 3 |
KH5O3 (mp-676232) | 0.7184 | 0.005 | 3 |
SrH4O3 (mp-626755) | 0.7165 | 0.037 | 3 |
BaH4O3 (mp-626735) | 0.6998 | 0.010 | 3 |
CsNa2(H5O3)3 (mp-733457) | 0.7211 | 0.001 | 4 |
BaH9IO5 (mp-766855) | 0.7376 | 0.010 | 4 |
CaH8(ClO2)2 (mp-721047) | 0.7100 | 0.018 | 4 |
CaH4(N3O)2 (mp-695831) | 0.7080 | 0.081 | 4 |
SrH9ClO5 (mp-541339) | 0.6925 | 0.017 | 4 |
SrH6C2S2N2O3 (mp-707312) | 0.6576 | 0.111 | 6 |
BaH2CSNClO (mp-643643) | 0.6666 | 0.090 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv H C S N O |
Final Energy/Atom-5.8099 eV |
Corrected Energy-193.4939 eV
Uncorrected energy = -185.9159 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -193.4939 eV
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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)