Final Magnetic Moment3.998 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-2.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF3 |
Band Gap0.338 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 MauguinPbam [55] |
Hall-P 2 2ab |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 0.004 | 105.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.005 | 121.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.011 | 147.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.013 | 43.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.014 | 147.2 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.015 | 110.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.029 | 168.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 0.033 | 239.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.035 | 231.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.036 | 168.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.037 | 105.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.038 | 305.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.038 | 147.5 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 1> | 0.040 | 151.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.041 | 256.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.042 | 30.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.043 | 60.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.043 | 168.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 0.044 | 151.4 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.045 | 130.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 0.045 | 272.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.047 | 42.1 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.047 | 261.1 |
ZnTe (mp-2176) | <1 1 1> | <1 0 1> | 0.048 | 331.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.049 | 189.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 0.049 | 305.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 0.049 | 331.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.054 | 42.1 |
ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 0.055 | 151.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.056 | 42.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.057 | 130.7 |
CaF2 (mp-2741) | <1 1 1> | <0 1 1> | 0.059 | 211.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.063 | 168.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.065 | 84.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.068 | 186.5 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.071 | 110.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.074 | 90.8 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.080 | 294.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.081 | 42.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.082 | 256.9 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.082 | 196.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.084 | 258.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.085 | 121.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.085 | 221.2 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.087 | 110.6 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 0.088 | 151.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.088 | 258.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.088 | 231.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.089 | 168.2 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 0.090 | 211.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
48 | 24 | 18 | 0 | 0 | 0 |
24 | 72 | 22 | 0 | 0 | 0 |
18 | 22 | 234 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.3 | -8.1 | -1.2 | 0 | 0 | 0 |
-8.1 | 16.8 | -0.9 | 0 | 0 | 0 |
-1.2 | -0.9 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 49.5 | 0 | 0 |
0 | 0 | 0 | 0 | 51.8 | 0 |
0 | 0 | 0 | 0 | 0 | 12.2 |
Shear Modulus GV44 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy3.67 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.58 | -0.00 | -0.00 |
-0.00 | 3.41 | -0.00 |
-0.00 | -0.00 | 3.50 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.29 | -0.00 | -0.00 |
-0.00 | 7.05 | -0.00 |
-0.00 | -0.00 | 6.50 |
Polycrystalline dielectric constant
εpoly∞
3.50
|
Polycrystalline dielectric constant
εpoly
6.95
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoWO6 (mvc-5693) | 0.5457 | 0.021 | 3 |
Nb20(O13F7)3 (mp-685445) | 0.5358 | 0.074 | 3 |
WO2F (mp-767101) | 0.4827 | 0.053 | 3 |
NbO2F (mp-756632) | 0.4785 | 0.047 | 3 |
ZrCuF6 (mp-560865) | 0.5146 | 2.580 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6771 | 0.236 | 4 |
FeAg3(CN)6 (mp-568663) | 0.5887 | 0.307 | 4 |
WO3 (mp-619461) | 0.4454 | 0.001 | 2 |
WO3 (mp-705411) | 0.4532 | 0.004 | 2 |
WO3 (mp-18773) | 0.3856 | 0.000 | 2 |
WO3 (mp-32777) | 0.4297 | 0.005 | 2 |
WO3 (mp-19033) | 0.4209 | 0.001 | 2 |
Cs2LiCr(CN)6 (mp-540847) | 0.7432 | 0.182 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv F |
Final Energy/Atom-5.7215 eV |
Corrected Energy-51.8797 eV
Uncorrected energy = -45.7717 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -51.8797 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)