Final Magnetic Moment0.231 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.053 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density8.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn |
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 MauguinP4132 [213] |
HallP 4bd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.000 | 327.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.001 | 218.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.004 | 72.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.004 | 102.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.008 | 36.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.008 | 51.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.008 | 290.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.011 | 72.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.014 | 62.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.014 | 308.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.023 | 251.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.027 | 62.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.033 | 290.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.034 | 290.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.035 | 145.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.037 | 205.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.037 | 251.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.055 | 154.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.066 | 36.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.068 | 145.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.069 | 51.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.070 | 62.9 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.070 | 257.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.087 | 308.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.099 | 145.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.103 | 205.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.104 | 251.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.106 | 205.6 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.111 | 314.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.137 | 218.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.137 | 154.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.147 | 290.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.188 | 254.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.195 | 363.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.241 | 290.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.258 | 51.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.262 | 62.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.293 | 205.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.308 | 254.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.310 | 181.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.321 | 154.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.334 | 218.0 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.339 | 181.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.352 | 327.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.376 | 109.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.378 | 314.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.390 | 363.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.394 | 290.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.402 | 181.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.425 | 290.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
349 | 221 | 221 | 0 | 0 | 0 |
221 | 350 | 221 | 0 | 0 | -0 |
221 | 221 | 350 | 0 | -0 | 0 |
0 | 0 | 0 | 99 | 0 | 0 |
0 | 0 | -0 | 0 | 99 | 0 |
0 | -0 | 0 | 0 | 0 | 99 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 5.6 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 10.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10.1 | 0 |
0 | 0 | 0 | 0 | 0 | 10.1 |
Shear Modulus GV85 GPa |
Bulk Modulus KV264 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR264 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH264 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaMg14Ni (mp-1099078) | 0.5436 | 0.190 | 3 |
Mn3SiIr (mp-20330) | 0.2146 | 0.096 | 3 |
Mn3GeIr (mp-22492) | 0.2534 | 0.137 | 3 |
Fe2Re3 (mp-639789) | 0.1814 | 0.000 | 2 |
Fe3H (mp-984102) | 0.4733 | 0.600 | 2 |
TiNi (mp-603347) | 0.4741 | 0.017 | 2 |
Ni3H (mp-976948) | 0.4852 | 0.515 | 2 |
Zr4Sn3 (mp-1094226) | 0.4838 | 0.378 | 2 |
N2 (mp-672234) | 0.5138 | 0.000 | 1 |
W (mp-1065340) | 0.5119 | 0.491 | 1 |
Cd (mp-94) | 0.7473 | 0.014 | 1 |
Cs (mp-1012110) | 0.6774 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv |
Final Energy/Atom-9.1091 eV |
Corrected Energy-182.1814 eV
-182.1814 eV = -182.1814 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)