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-0.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density6.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr7C3 + Cr3C2 + V6C5 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.005 | 161.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 0.008 | 222.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.017 | 181.9 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.023 | 136.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.026 | 80.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.027 | 141.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.029 | 282.9 |
Al (mp-134) | <1 1 1> | <0 1 1> | 0.032 | 198.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 1 1> | 0.032 | 231.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.041 | 280.9 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.051 | 222.3 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.052 | 121.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 0.055 | 198.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 0.068 | 66.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.083 | 80.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.084 | 222.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.087 | 161.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.090 | 80.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.094 | 313.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 0.103 | 202.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.110 | 280.9 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.111 | 156.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.125 | 323.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.128 | 210.7 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.134 | 219.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.137 | 101.0 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.138 | 121.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 0.139 | 132.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 0.140 | 262.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 0.154 | 303.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.154 | 130.4 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.154 | 140.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.160 | 287.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.161 | 195.6 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 0.162 | 231.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.173 | 182.9 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.178 | 202.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.183 | 156.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.187 | 323.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 0.190 | 165.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.194 | 209.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 0.195 | 202.1 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.198 | 209.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.212 | 156.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.219 | 161.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 0.226 | 132.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 0.231 | 303.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.235 | 261.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.244 | 182.9 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 0.254 | 132.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
470 | 214 | 202 | 0 | 0 | 0 |
214 | 475 | 166 | 0 | 0 | 0 |
202 | 166 | 511 | 0 | 0 | 0 |
0 | 0 | 0 | 198 | 0 | 0 |
0 | 0 | 0 | 0 | 155 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -1 | -0.8 | 0 | 0 | 0 |
-1 | 2.7 | -0.5 | 0 | 0 | 0 |
-0.8 | -0.5 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 5.1 | 0 | 0 |
0 | 0 | 0 | 0 | 6.4 | 0 |
0 | 0 | 0 | 0 | 0 | 24.2 |
Shear Modulus GV137 GPa |
Bulk Modulus KV291 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR291 GPa |
Shear Modulus GVRH119 GPa |
Bulk Modulus KVRH291 GPa |
Elastic Anisotropy1.82 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF3 (mp-777362) | 0.2200 | 0.088 | 3 |
PrLuSe3 (mp-13326) | 0.3375 | 0.000 | 3 |
NdLuSe3 (mp-13327) | 0.3128 | 0.000 | 3 |
NdLuS3 (mp-1080801) | 0.3304 | 0.000 | 3 |
CeLuS3 (mp-1092225) | 0.3071 | 0.011 | 3 |
Ca2SbMoO6 (mvc-4146) | 0.6288 | 0.016 | 4 |
PrMg(AgO3)2 (mvc-9234) | 0.5829 | 0.106 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.5765 | 0.088 | 4 |
HoMgMn2O6 (mvc-10195) | 0.6245 | 0.089 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.6065 | 0.132 | 4 |
As3Rh (mp-8182) | 0.6185 | 0.000 | 2 |
Al2O3 (mp-642363) | 0.3583 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.1614 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.2341 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.1843 | 0.704 | 2 |
LiLaNdSbO6 (mp-776091) | 0.7250 | 0.006 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6835 | 0.057 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.7230 | 0.054 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.7261 | 0.290 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.7213 | 0.198 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Cr_pv C |
Final Energy/Atom-9.5486 eV |
Corrected Energy-95.4859 eV
Uncorrected energy = -95.4859 eV
Corrected energy = -95.4859 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)