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-1.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKF2 + F2 |
Band Gap0.111 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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) | <1 0 0> | <0 1 0> | 218.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 218.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 281.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 118.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 218.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 218.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 209.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 225.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 225.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 92.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 225.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 291.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 112.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 92.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 73.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 218.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 73.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 168.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 218.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 291.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 168.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 92.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 300.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 300.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 281.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 225.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 218.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 145.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 224.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 275.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 224.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 280.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 336.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 224.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 150.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 291.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 281.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 336.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 218.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 225.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 209.5 |
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 |
---|---|---|---|
Nb(Cl2O)2 (mp-676877) | 0.6705 | 0.249 | 3 |
MoS2Cl3 (mp-27866) | 0.5629 | 0.000 | 3 |
NbSeCl3 (mp-570270) | 0.6419 | 0.000 | 3 |
NaCu5C6 (mp-510328) | 0.6148 | 0.558 | 3 |
NbTeBr3 (mp-28038) | 0.6432 | 0.000 | 3 |
WSeS2Cl5 (mp-573078) | 0.7444 | 0.024 | 4 |
K5Sb4 (mp-685149) | 0.5712 | 0.051 | 2 |
K5As4 (mp-684799) | 0.5243 | 0.054 | 2 |
OF3 (mp-974002) | 0.6610 | 0.326 | 2 |
BiCl3 (mp-22908) | 0.6293 | 0.000 | 2 |
PrP2 (mp-1095637) | 0.6484 | 0.001 | 2 |
S (mp-655141) | 0.7252 | 0.357 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv F |
Final Energy/Atom-2.8994 eV |
Corrected Energy-92.7797 eV
-92.7797 eV = -92.7797 eV (uncorrected energy)
|
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)