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-0.233 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. |
Density8.45 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.007 | 249.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.008 | 107.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.008 | 43.2 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.016 | 298.4 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.020 | 172.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.028 | 258.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.029 | 172.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.032 | 172.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 -1> | 0.035 | 318.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.042 | 151.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.045 | 43.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.049 | 86.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.052 | 172.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.066 | 194.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 0.066 | 318.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.071 | 172.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.071 | 86.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.072 | 86.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 0.077 | 312.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.080 | 264.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.080 | 194.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.087 | 86.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.088 | 238.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.100 | 194.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 0.101 | 98.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 0.105 | 318.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 0.115 | 49.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 0.119 | 98.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.126 | 119.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.127 | 280.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.128 | 301.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.129 | 194.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.141 | 238.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.152 | 366.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 0.156 | 49.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 0.162 | 249.8 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 1> | 0.163 | 80.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 0.169 | 246.2 |
Ge (mp-32) | <1 0 0> | <1 0 -1> | 0.169 | 98.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 0.170 | 246.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 0.171 | 147.7 |
GaTe (mp-542812) | <1 0 1> | <1 0 -1> | 0.172 | 98.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.173 | 258.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.175 | 280.5 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 0.178 | 147.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.188 | 237.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.195 | 150.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.195 | 280.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 -1> | 0.201 | 98.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 0.207 | 295.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 69 | 67 | 0 | -22 | 0 |
69 | 152 | 74 | 0 | 10 | 0 |
67 | 74 | 169 | 0 | -5 | 0 |
0 | 0 | 0 | 54 | 0 | 11 |
-22 | 10 | -5 | 0 | 57 | 0 |
0 | 0 | 0 | 11 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -3.7 | -2.2 | 0 | 4.3 | 0 |
-3.7 | 9.9 | -3 | 0 | -3.4 | 0 |
-2.2 | -3 | 8.1 | 0 | 0.4 | 0 |
0 | 0 | 0 | 19.6 | 0 | -4.5 |
4.3 | -3.4 | 0.4 | 0 | 19.9 | 0 |
0 | 0 | 0 | -4.5 | 0 | 21.1 |
Shear Modulus GV49 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce5NiGe2 (mp-616173) | 0.7211 | 0.068 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Sn_d |
Final Energy/Atom-4.9912 eV |
Corrected Energy-34.9382 eV
-34.9382 eV = -34.9382 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)