Final Magnetic Moment6.913 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 / Atom0.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.235 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. |
Density10.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnAu2 + Mn |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 317.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 288.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 317.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 136.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 135.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 128.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 160.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 192.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 127.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 245.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 128.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 224.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 245.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 313.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 178.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 296.6 |
Te2W (mp-22693) | <1 1 1> | <1 0 1> | 232.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 313.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 178.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 288.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 152.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 230.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 101.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 135.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 271.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 228.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 279.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
175 | 55 | 107 | 0 | 0 | 0 |
55 | 175 | 107 | 0 | 0 | 0 |
107 | 107 | 139 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | 3.4 | -11.7 | 0 | 0 | 0 |
3.4 | 11.8 | -11.7 | 0 | 0 | 0 |
-11.7 | -11.7 | 25.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 18.8 |
Shear Modulus GV59 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR113 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy2.94 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCuPt2 (mp-644280) | 0.2640 | 0.000 | 3 |
MnSbRh2 (mp-571163) | 0.2791 | 0.454 | 3 |
YMg6Zr (mp-1022923) | 0.2219 | 0.046 | 3 |
CrSnRh2 (mp-1018066) | 0.2640 | 0.176 | 3 |
AlCuPt2 (mp-12550) | 0.2726 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.7142 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6679 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6538 | 0.193 | 4 |
Zr2Ag (mp-2221) | 0.2555 | 0.000 | 2 |
Hf2Ag (mp-13155) | 0.2605 | 0.000 | 2 |
Hf2Cd (mp-1018156) | 0.1997 | 0.000 | 2 |
ThPb (mp-19889) | 0.2642 | 0.052 | 2 |
CuAu (mp-582681) | 0.2381 | 0.010 | 2 |
Hg (mp-975272) | 0.5688 | 0.001 | 1 |
K (mp-972981) | 0.5709 | 0.008 | 1 |
Tl (mp-972351) | 0.6070 | 0.000 | 1 |
Hg (mp-569360) | 0.4654 | 0.001 | 1 |
Eu (mp-1057315) | 0.5595 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Au |
Final Energy/Atom-7.0190 eV |
Corrected Energy-21.0571 eV
-21.0571 eV = -21.0571 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)