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-1.989 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.603 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.004 | 180.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.005 | 214.6 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.012 | 235.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.014 | 134.1 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 0.021 | 236.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 0.026 | 256.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.027 | 128.6 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 0.029 | 330.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 0.030 | 183.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 0.031 | 101.5 |
ZnTe (mp-2176) | <1 1 1> | <0 1 1> | 0.035 | 330.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 0.042 | 110.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 0.044 | 183.5 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 0.047 | 299.5 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 0.049 | 183.5 |
C (mp-66) | <1 1 1> | <0 1 1> | 0.052 | 110.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.059 | 128.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 0.063 | 110.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.078 | 321.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 0.082 | 236.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.085 | 205.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 0.085 | 203.1 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 0.086 | 171.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.089 | 25.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.090 | 183.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 0.090 | 110.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.095 | 128.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.095 | 107.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.102 | 128.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.102 | 183.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.105 | 183.5 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.106 | 183.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.110 | 112.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 0.123 | 183.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.124 | 262.4 |
Au (mp-81) | <1 1 0> | <1 1 -1> | 0.131 | 171.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 -1> | 0.132 | 256.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.136 | 209.4 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 0.143 | 171.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.143 | 128.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.149 | 128.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.167 | 134.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.168 | 231.4 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.169 | 281.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 0.173 | 78.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.184 | 288.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.187 | 262.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.190 | 224.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.210 | 231.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.211 | 128.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
400 | 155 | 138 | 0 | 23 | 0 |
155 | 463 | 159 | 0 | 2 | 0 |
138 | 159 | 377 | 0 | -43 | 0 |
0 | 0 | 0 | 138 | 0 | 3 |
23 | 2 | -43 | 0 | 88 | 0 |
0 | 0 | 0 | 3 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.7 | -1 | 0 | -1.3 | 0 |
-0.7 | 2.7 | -0.9 | 0 | -0.3 | 0 |
-1 | -0.9 | 3.7 | 0 | 2.1 | 0 |
0 | 0 | 0 | 7.3 | 0 | -0.3 |
-1.3 | -0.3 | 2.1 | 0 | 12.7 | 0 |
0 | 0 | 0 | -0.3 | 0 | 12.2 |
Shear Modulus GV114 GPa |
Bulk Modulus KV238 GPa |
Shear Modulus GR103 GPa |
Bulk Modulus KR235 GPa |
Shear Modulus GVRH109 GPa |
Bulk Modulus KVRH237 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiOF (mp-752496) | 0.2829 | 0.096 | 3 |
TaNO (mp-4165) | 0.1052 | 0.000 | 3 |
DySCl (mp-561307) | 0.3415 | 0.000 | 3 |
NbNO (mp-781710) | 0.2182 | 0.025 | 3 |
ScOF (mp-4661) | 0.3374 | 0.000 | 3 |
ZrO2 (mp-2858) | 0.2409 | 0.000 | 2 |
HfO2 (mp-775757) | 0.3069 | 0.010 | 2 |
HfO2 (mp-352) | 0.2840 | 0.000 | 2 |
NbO2 (mp-776975) | 0.3069 | 0.072 | 2 |
ZrO2 (mp-776404) | 0.3002 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv N O |
Final Energy/Atom-9.4225 eV |
Corrected Energy-117.2618 eV
Uncorrected energy = -113.0698 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -117.2618 eV
|
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)