Final Magnetic Moment0.068 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.194 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYCo |
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 |
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] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.011 | 209.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.011 | 209.2 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.013 | 158.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.017 | 83.7 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.017 | 158.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.029 | 126.5 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 0.029 | 253.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 0.031 | 126.5 |
Si (mp-149) | <1 1 0> | <0 1 0> | 0.032 | 126.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.035 | 173.5 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.036 | 279.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.040 | 167.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.041 | 292.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.042 | 85.9 |
WS2 (mp-224) | <1 1 1> | <0 1 1> | 0.042 | 313.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.047 | 94.9 |
CsI (mp-614603) | <1 1 1> | <1 1 0> | 0.048 | 214.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.050 | 214.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.050 | 128.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.053 | 47.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.056 | 119.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.057 | 57.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.062 | 171.8 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.066 | 205.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 1> | 0.067 | 268.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.070 | 158.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.070 | 173.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 0.070 | 126.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.070 | 199.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.082 | 167.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.083 | 125.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.084 | 125.5 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.084 | 119.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.085 | 223.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.085 | 125.5 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.093 | 158.1 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.093 | 300.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.099 | 253.0 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.101 | 94.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.102 | 167.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.107 | 209.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.108 | 83.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.110 | 214.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.112 | 221.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.118 | 167.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.118 | 231.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 0.118 | 253.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.119 | 142.3 |
C (mp-48) | <1 0 1> | <0 1 0> | 0.119 | 221.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 0.120 | 316.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
94 | 61 | 44 | 0 | 0 | 0 |
61 | 93 | 56 | 0 | 0 | 0 |
44 | 56 | 121 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.6 | -11.2 | -1.6 | 0 | 0 | 0 |
-11.2 | 21.6 | -5.9 | 0 | 0 | 0 |
-1.6 | -5.9 | 11.7 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 34.5 | 0 |
0 | 0 | 0 | 0 | 0 | 24.5 |
Shear Modulus GV31 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy0.64 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.7477 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.6771 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.6662 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.7451 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.7441 | 0.106 | 4 |
CaCu (mp-30471) | 0.3033 | 0.001 | 2 |
CaCu (mp-585949) | 0.3151 | 0.000 | 2 |
NbB (mp-2580) | 0.2717 | 0.000 | 2 |
TaB (mp-1097) | 0.2850 | 0.000 | 2 |
BW (mp-1008487) | 0.3181 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Co |
Final Energy/Atom-6.9811 eV |
Corrected Energy-27.9243 eV
-27.9243 eV = -27.9243 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)