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 OrderingAFM |
Formation Energy / Atom-2.761 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + CaO |
Band Gap0.375 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.000 | 248.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.000 | 110.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.002 | 220.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.002 | 262.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.005 | 220.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.007 | 248.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.011 | 27.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.011 | 128.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.012 | 192.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.014 | 110.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.015 | 257.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.015 | 248.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.015 | 137.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.017 | 248.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.018 | 257.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.026 | 248.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.026 | 128.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.028 | 27.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.032 | 220.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.036 | 358.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.042 | 303.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.048 | 330.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.061 | 137.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.061 | 220.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.073 | 262.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.077 | 248.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.083 | 220.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.086 | 358.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.087 | 131.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.094 | 303.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.095 | 303.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.096 | 82.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.103 | 248.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.112 | 220.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.116 | 220.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.121 | 137.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.126 | 358.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.127 | 248.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.138 | 220.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.140 | 192.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.149 | 55.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.152 | 303.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.157 | 275.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.168 | 257.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.184 | 110.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.186 | 248.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.211 | 303.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.211 | 275.5 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.215 | 303.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.245 | 192.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 83 | 90 | 0 | 0 | 0 |
83 | 211 | 90 | 0 | 0 | 0 |
90 | 90 | 249 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 103 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -1.7 | -1.6 | 0 | 0 | 0 |
-1.7 | 6.1 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 17.5 | 0 | 0 |
0 | 0 | 0 | 0 | 17.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.7 |
Shear Modulus GV71 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.28 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv O |
Final Energy/Atom-6.8268 eV |
Corrected Energy-208.8150 eV
Uncorrected energy = -191.1510 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -208.8150 eV
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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)