Final Magnetic Moment2.368 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 / Atom-0.002 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.001 | 274.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.003 | 137.1 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 0.011 | 110.3 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.014 | 220.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.016 | 274.1 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.018 | 220.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.029 | 351.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.029 | 117.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.030 | 195.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.045 | 137.1 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.047 | 195.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.047 | 274.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.048 | 351.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.049 | 273.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.059 | 351.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.068 | 273.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.069 | 273.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.071 | 273.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.084 | 195.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.087 | 68.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.095 | 273.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.103 | 220.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.105 | 274.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.107 | 234.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.119 | 273.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.122 | 117.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.127 | 78.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.129 | 117.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.131 | 312.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.134 | 312.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.147 | 156.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.152 | 78.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.168 | 205.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.175 | 117.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.197 | 68.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.203 | 273.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.205 | 137.1 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.219 | 273.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.221 | 330.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.231 | 78.0 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.232 | 110.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.232 | 78.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.243 | 351.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.254 | 312.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.256 | 274.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.256 | 55.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.256 | 273.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.261 | 274.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.265 | 312.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.267 | 78.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
213 | 85 | 85 | 0 | 0 | 0 |
85 | 304 | 110 | 0 | 0 | 0 |
85 | 110 | 304 | 0 | 0 | 0 |
0 | 0 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 4 | -1.1 | 0 | 0 | 0 |
-1.2 | -1.1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 11.3 |
Shear Modulus GV89 GPa |
Bulk Modulus KV154 GPa |
Shear Modulus GR88 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y(Mn2Fe)4 (mp-982188) | 0.2226 | 0.019 | 3 |
Er(SiNi5)2 (mp-21548) | 0.5658 | 0.000 | 3 |
Ho(SiNi5)2 (mp-542390) | 0.5657 | 0.000 | 3 |
Pr(Al2Cu)4 (mp-862763) | 0.5639 | 0.000 | 3 |
Ca(Al2Cu)4 (mp-10877) | 0.5572 | 0.000 | 3 |
NdMn12 (mp-20642) | 0.1200 | 0.052 | 2 |
DyMn12 (mp-20656) | 0.0172 | 0.000 | 2 |
ErMn12 (mp-22482) | 0.1331 | 0.000 | 2 |
HoMn12 (mp-14015) | 0.0193 | 0.000 | 2 |
ThMn12 (mp-31221) | 0.1189 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Mn_pv |
Final Energy/Atom-8.9563 eV |
Corrected Energy-116.4321 eV
-116.4321 eV = -116.4321 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)