Final Magnetic Moment0.932 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-2.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density7.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O + Gd2WO6 + WO3 |
Band Gap0.149 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 -1> | 158.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 159.1 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 236.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 192.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 208.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 304.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 301.7 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 236.5 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 236.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 264.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 289.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 243.3 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 315.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 232.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 208.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 156.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 208.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 264.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 317.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 155.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 289.2 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 236.5 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 304.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 247.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 265.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 304.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 208.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 264.6 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 264.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 259.3 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 312.3 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 157.7 |
Te2W (mp-22693) | <1 0 0> | <1 -1 0> | 304.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 264.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 312.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 251.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 201.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 289.2 |
TePb (mp-19717) | <1 1 1> | <1 -1 0> | 304.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 310.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 337.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 155.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 312.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 312.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 241.0 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 264.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 310.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 212.2 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 211.7 |
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 |
---|---|---|---|
Ta2Mn4O9 (mp-698762) | 0.7084 | 0.199 | 3 |
Ag2Mo2O7 (mp-504777) | 0.6858 | 0.000 | 3 |
NbBiO4 (mp-555100) | 0.6267 | 0.000 | 3 |
PrNb3O9 (mp-558373) | 0.7088 | 0.007 | 3 |
Nd2Ti4O11 (mp-654139) | 0.6780 | 0.000 | 3 |
TbCu(WO4)2 (mp-505190) | 0.1970 | 0.041 | 4 |
LiPr(WO4)2 (mp-18932) | 0.4601 | 0.000 | 4 |
LaCu(WO4)2 (mp-505061) | 0.5319 | 0.019 | 4 |
SmCu(WO4)2 (mp-505062) | 0.4316 | 0.027 | 4 |
SmCu(WO4)2 (mp-1012835) | 0.3706 | 0.033 | 4 |
LaZnCrCuO6 (mvc-9926) | 0.7264 | 0.294 | 5 |
LaMgCrAgO6 (mvc-9872) | 0.6809 | 0.225 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Gd Cu_pv W_pv O |
Final Energy/Atom-8.1317 eV |
Corrected Energy-223.9040 eV
Uncorrected energy = -195.1600 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -223.9040 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)