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-0.817 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. |
Density9.62 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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) | <1 0 0> | <0 0 1> | 142.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 125.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 182.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 304.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 213.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 296.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 152.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 167.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 232.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 167.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 200.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 30.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 49.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 83.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 85.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 314.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 91.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 174.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 334.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 121.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 292.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 243.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 247.0 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 247.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 257.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 250.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 142.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 232.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 232.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 30.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 1> | 125.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 257.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 60.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 273.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 257.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 200.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 243.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 273.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 125.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 171.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 213.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 174.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 333.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 323.4 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 228.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 257.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
157 | 52 | 34 | 0 | 0 | 0 |
52 | 181 | 88 | 0 | 0 | 0 |
34 | 88 | 183 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.1 | -1.8 | -0.5 | 0 | 0 | 0 |
-1.8 | 7.7 | -3.3 | 0 | 0 | 0 |
-0.5 | -3.3 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 18.1 | 0 |
0 | 0 | 0 | 0 | 0 | 16.0 |
Shear Modulus GV60 GPa |
Bulk Modulus KV97 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR94 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH95 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbNiGe (mp-21424) | 0.1399 | 0.000 | 3 |
YSiNi (mp-20557) | 0.1852 | 0.000 | 3 |
ErNiGe (mp-20676) | 0.0567 | 0.000 | 3 |
LuNiGe (mp-19922) | 0.0857 | 0.000 | 3 |
HoNiGe (mp-542171) | 0.1251 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.7359 | 0.000 | 4 |
SrCd2 (mp-677) | 0.2368 | 0.000 | 2 |
HoCu2 (mp-30584) | 0.1961 | 0.000 | 2 |
YbCu2 (mp-567538) | 0.1917 | 0.000 | 2 |
CeZn2 (mp-1077032) | 0.2302 | 0.006 | 2 |
SrAg2 (mp-30356) | 0.1868 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Ni_pv Ge_d |
Final Energy/Atom-5.7742 eV |
Corrected Energy-69.2903 eV
-69.2903 eV = -69.2903 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)