Final Magnetic Moment3.220 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-0.708 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.145 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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 169.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 169.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 169.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 121.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 169.0 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 169.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 234.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 234.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 121.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 234.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 169.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 234.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 169.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 121.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 172.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 117.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 234.5 |
Si (mp-149) | <1 1 0> | <0 1 1> | 169.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 117.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 234.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 117.3 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 172.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 169.0 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 121.7 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 169.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 122.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 169.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 117.3 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 243.4 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 121.7 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 169.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 172.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 117.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 121.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 122.0 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 121.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 169.0 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 169.0 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 121.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 117.3 |
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 |
---|---|---|---|
Zr(Se2Cl3)2 (mp-30113) | 0.4338 | 0.000 | 3 |
Zr(Se2Cl3)2 (mp-619928) | 0.4257 | 0.002 | 3 |
Te2WCl6 (mp-569824) | 0.4431 | 0.028 | 3 |
Hf(Se2Cl3)2 (mp-29420) | 0.4427 | 0.000 | 3 |
Ta(TeCl3)2 (mp-29428) | 0.4400 | 0.005 | 3 |
KAsOF4 (mp-17539) | 0.6199 | 0.000 | 4 |
TeAs(SeF3)2 (mp-651161) | 0.6564 | 0.109 | 4 |
TeAs(Se2F3)2 (mp-650674) | 0.6642 | 0.086 | 4 |
Te3WICl6 (mp-617352) | 0.6176 | 0.032 | 4 |
Te3As2(SF4)3 (mp-662789) | 0.5977 | 0.087 | 4 |
TcCl4 (mp-27780) | 0.6696 | 0.000 | 2 |
TeI4 (mp-651155) | 0.6966 | 0.002 | 2 |
TcBr4 (mp-570480) | 0.6719 | 0.023 | 2 |
MoCl4 (mp-684560) | 0.6196 | 0.107 | 2 |
OsBr4 (mp-28301) | 0.6989 | 0.000 | 2 |
HfMo2Se8(Cl7O)2 (mp-629742) | 0.5660 | 0.026 | 5 |
ZrMo2Se8(Cl7O)2 (mp-565934) | 0.5571 | 0.015 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Se Cl |
Final Energy/Atom-3.7948 eV |
Corrected Energy-181.7060 eV
Uncorrected energy = -166.9700 eV
Composition-based energy adjustment (-0.614 eV/atom x 24.0 atoms) = -14.7360 eV
Corrected energy = -181.7060 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)