Final Magnetic Moment0.001 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-0.293 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density10.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Ir |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 154.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 109.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 111.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 88.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 170.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 330.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 218.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 154.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 66.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 176.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 242.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 198.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 198.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 242.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 109.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 286.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 198.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 330.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 44.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 109.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 286.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 170.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 66.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 164.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 352.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 66.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 308.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 264.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 264.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 330.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 308.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 170.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 308.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 66.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 220.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 198.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 242.1 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 242.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 198.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 198.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 154.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 66.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 62 | 67 | 0 | -7 | 0 |
62 | 163 | 39 | 0 | -6 | 0 |
67 | 39 | 88 | 0 | -28 | 0 |
0 | 0 | 0 | 45 | 0 | -0 |
-7 | -6 | -28 | 0 | 56 | 0 |
0 | 0 | 0 | -0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -1.6 | -5.8 | -0.0 | -2.1 | -0.0 |
-1.6 | 7.2 | -2.2 | 0.0 | -0.5 | -0.0 |
-5.8 | -2.2 | 19.5 | 0.0 | 8.6 | 0.0 |
-0.0 | 0.0 | 0.0 | 22.0 | -0.0 | 0.1 |
-2.1 | -0.5 | 8.6 | -0.0 | 21.6 | 0.0 |
-0.0 | -0.0 | 0.0 | 0.1 | 0.0 | 25.4 |
Shear Modulus GV47 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy1.28 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiReO3 (mp-8189) | 0.4054 | 0.075 | 3 |
MnSnO3 (mp-691106) | 0.4374 | 0.022 | 3 |
Mn3TeO6 (mp-770690) | 0.4248 | 0.027 | 3 |
ZnGeO3 (mp-1020631) | 0.4087 | 0.107 | 3 |
CaSnS3 (mp-866845) | 0.4428 | 0.165 | 3 |
Li2FeWO6 (mp-776913) | 0.4033 | 0.086 | 4 |
Li3Fe(SbO3)4 (mp-772701) | 0.4026 | 0.055 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.3803 | 0.064 | 4 |
Li2MnWO6 (mp-776740) | 0.4121 | 0.052 | 4 |
Mn2FeWO6 (mp-1078277) | 0.3885 | 0.115 | 4 |
CoTe2 (mp-1077715) | 0.3384 | 0.020 | 2 |
CoTe2 (mp-9945) | 0.3237 | 0.020 | 2 |
Te2Ir (mp-569322) | 0.2346 | 0.012 | 2 |
FeTe2 (mp-19880) | 0.3375 | 0.000 | 2 |
Cu2O3 (mp-771359) | 0.4114 | 0.000 | 2 |
Li4MnCr(WO6)2 (mp-761370) | 0.4777 | 0.070 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.3758 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.3953 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.3667 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.4581 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Ir |
Final Energy/Atom-5.3351 eV |
Corrected Energy-50.5475 eV
Uncorrected energy = -48.0155 eV
Composition-based energy adjustment (-0.422 eV/atom x 6.0 atoms) = -2.5320 eV
Corrected energy = -50.5475 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)