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-0.403 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. |
Density9.51 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.005 | 162.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.005 | 162.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.006 | 234.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.010 | 162.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.013 | 162.2 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.017 | 151.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.019 | 162.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.027 | 351.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 0.031 | 282.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.059 | 236.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.063 | 162.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 0.065 | 236.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.070 | 156.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.072 | 156.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.076 | 162.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.078 | 351.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.107 | 162.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.110 | 162.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.115 | 312.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.119 | 351.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.123 | 273.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.124 | 273.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.125 | 312.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.135 | 351.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.150 | 236.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.151 | 156.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.160 | 162.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.161 | 156.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.165 | 117.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.179 | 156.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.180 | 273.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.184 | 273.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.188 | 162.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.213 | 156.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.216 | 312.0 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.218 | 156.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.222 | 162.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.237 | 195.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.238 | 351.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.253 | 351.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.257 | 273.0 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.259 | 295.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.262 | 312.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.270 | 234.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.275 | 295.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.281 | 273.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.282 | 195.0 |
WSe2 (mp-1821) | <1 1 0> | <0 1 0> | 0.291 | 177.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.292 | 236.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.299 | 273.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
146 | 54 | 56 | 0 | 0 | 0 |
54 | 145 | 61 | 0 | 0 | 0 |
56 | 61 | 127 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -2 | -2.9 | 0 | 0 | 0 |
-2 | 9.1 | -3.5 | 0 | 0 | 0 |
-2.9 | -3.5 | 10.8 | 0 | 0 | 0 |
0 | 0 | 0 | 17.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.8 | 0 |
0 | 0 | 0 | 0 | 0 | 20.7 |
Shear Modulus GV49 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si2Ni5P3 (mp-649521) | 0.5329 | 0.051 | 3 |
SiNi2As (mp-21598) | 0.5575 | 0.040 | 3 |
Ni2GeP (mp-618929) | 0.5518 | 0.022 | 3 |
K2SrCl4 (mp-674465) | 0.5685 | 0.027 | 3 |
Rb2LiSn4 (mp-680436) | 0.5394 | 0.000 | 3 |
Rb2CeCu3Te5 (mp-581778) | 0.7484 | 0.093 | 4 |
ZrSb2 (mp-979) | 0.1510 | 0.000 | 2 |
TiAs2 (mp-604647) | 0.3437 | 0.000 | 2 |
VAs2 (mp-1072660) | 0.4645 | 0.000 | 2 |
CrAs2 (mp-15681) | 0.4883 | 0.006 | 2 |
ZrBi2 (mp-29642) | 0.1511 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Sb |
Final Energy/Atom-6.4744 eV |
Corrected Energy-155.3857 eV
-155.3857 eV = -155.3857 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)