Final Magnetic Moment0.114 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-0.413 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.703 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. |
Density6.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm10S19 + S |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 300.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 255.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 300.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 85.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 180.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 300.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 170.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 255.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 300.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 104.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 255.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 170.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 240.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 255.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 180.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 255.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 300.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 300.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 240.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 300.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 180.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 255.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 300.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 300.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 255.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 170.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 300.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 255.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 300.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 255.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 300.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 240.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 240.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 240.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 180.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 255.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 120.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 170.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 255.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 180.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 240.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 240.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 120.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-39 | 108 | 108 | 0 | 0 | 0 |
108 | -39 | 108 | 0 | 0 | 0 |
108 | 108 | -39 | 0 | 0 | 0 |
0 | 0 | 0 | -913 | 0 | 0 |
0 | 0 | 0 | 0 | -913 | 0 |
0 | 0 | 0 | 0 | 0 | -913 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-2.6 | 4.1 | 4.1 | 0 | 0 | 0 |
4.1 | -2.6 | 4.1 | 0 | 0 | 0 |
4.1 | 4.1 | -2.6 | 0 | 0 | 0 |
0 | 0 | 0 | -1.1 | 0 | 0 |
0 | 0 | 0 | 0 | -1.1 | 0 |
0 | 0 | 0 | 0 | 0 | -1.1 |
Shear Modulus GV-577 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR-164 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH-371 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy12.55 |
Poisson's Ratio-2.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
CePt2 (mp-2109) | 0.0000 | 0.025 | 2 |
ErS2 (mp-16331) | 0.0000 | 1.697 | 2 |
PrAl2 (mp-1189) | 0.0000 | 0.000 | 2 |
ZrNi2 (mp-2250) | 0.0000 | 0.045 | 2 |
PuZn2 (mp-30861) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 S |
Final Energy/Atom-4.2199 eV |
Corrected Energy-27.9732 eV
-27.9732 eV = -25.3194 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)