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-0.880 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. |
Density6.83 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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.024 | 318.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.044 | 230.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.054 | 145.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.057 | 107.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.075 | 230.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.077 | 107.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.084 | 322.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.086 | 218.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.109 | 230.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.114 | 184.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.119 | 107.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.137 | 238.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.142 | 184.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.143 | 184.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 0.228 | 86.2 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 0.232 | 172.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.233 | 138.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.240 | 238.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 0.253 | 86.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.264 | 230.4 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.296 | 238.7 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.328 | 275.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.330 | 230.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.332 | 322.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.341 | 184.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.349 | 322.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.351 | 238.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.358 | 138.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.399 | 291.3 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.417 | 172.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.431 | 138.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.433 | 138.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.443 | 322.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.450 | 322.5 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.452 | 215.7 |
CsI (mp-614603) | <1 1 1> | <0 1 0> | 0.464 | 218.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.468 | 159.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.478 | 230.4 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.481 | 138.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.481 | 322.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.484 | 238.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.519 | 322.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.523 | 230.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.528 | 322.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.530 | 138.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.541 | 46.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.548 | 184.3 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 0.556 | 230.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.558 | 322.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.567 | 138.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
280 | 143 | 151 | 0 | 0 | 0 |
143 | 346 | 131 | 0 | 0 | 0 |
151 | 131 | 352 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 116 | 0 |
0 | 0 | 0 | 0 | 0 | 118 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.5 | -1.7 | 0 | 0 | 0 |
-1.5 | 3.8 | -0.8 | 0 | 0 | 0 |
-1.7 | -0.8 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 9.6 | 0 | 0 |
0 | 0 | 0 | 0 | 8.6 | 0 |
0 | 0 | 0 | 0 | 0 | 8.4 |
Shear Modulus GV105 GPa |
Bulk Modulus KV203 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH103 GPa |
Bulk Modulus KVRH202 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiFeSi (mp-8648) | 0.1707 | 0.000 | 3 |
ZrGeRu (mp-637736) | 0.2061 | 0.000 | 3 |
MnGeRh (mp-18649) | 0.2711 | 0.039 | 3 |
PrZnRh (mp-607715) | 0.5521 | 0.000 | 3 |
Na3InBi2 (mp-580161) | 0.5611 | 0.000 | 3 |
Mg3Al9FeSi5 (mp-7062) | 0.6331 | 0.006 | 4 |
K2BaCdSb2 (mp-863761) | 0.6669 | 0.000 | 4 |
K2SrCdSb2 (mp-863758) | 0.6576 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6838 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.6753 | 0.088 | 4 |
USe2 (mp-8591) | 0.6142 | 0.032 | 2 |
Mg4Si3 (mp-1074320) | 0.5820 | 0.223 | 2 |
Mg2Si (mp-1074700) | 0.6098 | 0.162 | 2 |
Hf3Sb (mp-15964) | 0.5887 | 0.000 | 2 |
US2 (mp-2849) | 0.6145 | 0.091 | 2 |
Rb (mp-640416) | 0.7357 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Si Ru_pv |
Final Energy/Atom-8.4117 eV |
Corrected Energy-151.4111 eV
-151.4111 eV = -151.4111 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)