Final Magnetic Moment0.942 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-0.428 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. |
Density10.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 294.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 294.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 250.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 294.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 166.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 250.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 176.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 294.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 294.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 250.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 166.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 294.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 58.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 166.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 102.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 102.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 58.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 176.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 294.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 250.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 250.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 294.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 176.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 166.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 294.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 235.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 250.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 117.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 176.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 176.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 294.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 294.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 250.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 294.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 176.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 176.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 250.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 235.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 250.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 294.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 166.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 294.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 294.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
73 | 52 | 52 | 0 | 0 | 0 |
52 | 73 | 52 | 0 | 0 | 0 |
52 | 52 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
34 | -14.2 | -14.2 | 0 | 0 | 0 |
-14.2 | 34 | -14.2 | 0 | 0 | 0 |
-14.2 | -14.2 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 33.4 | 0 | 0 |
0 | 0 | 0 | 0 | 33.4 | 0 |
0 | 0 | 0 | 0 | 0 | 33.4 |
Shear Modulus GV22 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy1.48 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2TlZn (mp-984724) | 0.0000 | 0.000 | 3 |
BaCaYb2 (mp-979986) | 0.0000 | 0.037 | 3 |
Rb2HgAu (mp-975176) | 0.0000 | 0.030 | 3 |
SnIrSe2 (mp-631308) | 0.0000 | 0.959 | 3 |
NaPrTl2 (mp-865112) | 0.0000 | 0.004 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
K3Si (mp-973528) | 0.0000 | 0.333 | 2 |
RbTl3 (mp-975198) | 0.0000 | 0.071 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Ti3Al (mp-999027) | 0.0000 | 0.120 | 2 |
Ba3Np (mp-1076925) | 0.0000 | 0.681 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Tl_d Hg |
Final Energy/Atom-3.4530 eV |
Corrected Energy-13.8120 eV
Uncorrected energy = -13.8120 eV
Corrected energy = -13.8120 eV
|
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)