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-2.651 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.310 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 286.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 337.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 282.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 337.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 286.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 241.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 106.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 116.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 337.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 282.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 289.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 106.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 48.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 213.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 337.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 337.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 289.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 106.8 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 241.1 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 241.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 241.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 337.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 241.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 337.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 337.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 282.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 106.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 282.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 188.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 286.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 232.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 232.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 289.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 282.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 282.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 337.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 286.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 337.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 337.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 337.5 |
C (mp-66) | <1 1 0> | <0 1 1> | 106.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 337.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 192.9 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 188.3 |
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 |
---|---|---|---|
ThSe2O7 (mp-560863) | 0.7423 | 0.000 | 3 |
Sn4(PO4)3 (mp-540395) | 0.7450 | 0.091 | 3 |
P2H12BrN7 (mp-758953) | 0.6805 | 0.008 | 4 |
La2Te3MoO12 (mp-565440) | 0.6819 | 0.000 | 4 |
NaPr(SeO4)2 (mp-560898) | 0.7413 | 0.000 | 4 |
LiSn4(PO4)3 (mp-673101) | 0.6724 | 0.039 | 4 |
Ba2V2ZnO8 (mp-565665) | 0.7400 | 0.003 | 4 |
NdH4S2NO8 (mp-774927) | 0.6613 | 0.000 | 5 |
EuH4S2NO8 (mp-774926) | 0.4284 | 0.000 | 5 |
KPHNO2 (mp-23942) | 0.7049 | 0.000 | 5 |
K3Sn2S3ClO12 (mp-42091) | 0.7281 | 0.000 | 5 |
NaSnPHO4F (mp-766448) | 0.6154 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pr_3 S O |
Final Energy/Atom-6.6176 eV |
Corrected Energy-343.6504 eV
Uncorrected energy = -317.6424 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -343.6504 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)