Final Magnetic Moment6.372 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.253 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density6.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnAs + MnV + VAs |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | -0.006 | 201.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | -0.004 | 188.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | -0.001 | 121.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.000 | 53.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.003 | 121.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.004 | 302.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.006 | 174.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.007 | 134.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.010 | 166.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.013 | 282.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.013 | 72.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.014 | 228.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.018 | 237.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.019 | 308.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.019 | 121.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.019 | 107.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.022 | 309.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.022 | 134.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.026 | 67.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.027 | 235.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.029 | 308.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.033 | 53.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.033 | 67.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.037 | 235.1 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.039 | 180.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.039 | 282.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.039 | 71.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.042 | 235.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.044 | 121.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.050 | 166.2 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.053 | 302.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.056 | 174.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.070 | 121.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.073 | 121.0 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.074 | 245.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.076 | 121.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.077 | 295.8 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.078 | 67.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.079 | 261.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.079 | 144.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.081 | 71.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.081 | 308.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.081 | 308.7 |
CsI (mp-614603) | <1 1 1> | <1 0 0> | 0.082 | 213.7 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.083 | 308.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.090 | 33.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.090 | 228.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.090 | 47.5 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.097 | 190.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.097 | 213.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 126 | 66 | 0 | 0 | 0 |
126 | 116 | 66 | 0 | 0 | 0 |
66 | 66 | 214 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-51.3 | 56.2 | -1.5 | 0 | 0 | 0 |
56.2 | -51.3 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 120.3 | 0 | 0 |
0 | 0 | 0 | 0 | 120.3 | 0 |
0 | 0 | 0 | 0 | 0 | 18.9 |
Shear Modulus GV26 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR84 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH106 GPa |
Elastic Anisotropy-3.42 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2As (mp-20552) | 0.1362 | 0.076 | 2 |
Ca2Sb (mp-9925) | 0.2730 | 0.000 | 2 |
Ca2Bi (mp-569535) | 0.2359 | 0.000 | 2 |
Sr2Sb (mp-15624) | 0.3687 | 0.029 | 2 |
Sr2Bi (mp-29619) | 0.3428 | 0.024 | 2 |
ErMgSn (mp-862993) | 0.1842 | 0.000 | 3 |
DyMgSn (mp-867348) | 0.1687 | 0.000 | 3 |
MnCuAs (mp-1018800) | 0.1522 | 0.167 | 3 |
BaMgSn (mp-1018654) | 0.2955 | 0.425 | 3 |
HoMgSn (mp-977388) | 0.1767 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: V_pv Mn_pv As |
Final Energy/Atom-7.8852 eV |
Corrected Energy-47.3111 eV
-47.3111 eV = -47.3111 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)