Final Magnetic Moment3.477 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 / Atom-0.280 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3As + MnAs + 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 358.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 221.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 173.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 327.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 260.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 163.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 134.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 231.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 119.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 28.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 187.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 202.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 268.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 86.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 266.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 286.5 |
Te2W (mp-22693) | <1 1 1> | <1 0 1> | 235.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 222.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 256.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 302.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 86.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 266.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 286.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 122.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 173.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 256.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 221.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 144.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 122.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 221.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 268.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 14 | 31 | 0 | 0 | 0 |
14 | 77 | 31 | 0 | 0 | 0 |
31 | 31 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16 | 0.3 | -7.6 | 0 | 0 | 0 |
0.3 | 16 | -7.6 | 0 | 0 | 0 |
-7.6 | -7.6 | 22.2 | 0 | 0 | 0 |
0 | 0 | 0 | 50.7 | 0 | 0 |
0 | 0 | 0 | 0 | 50.7 | 0 |
0 | 0 | 0 | 0 | 0 | 44.5 |
Shear Modulus GV22 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ThSO (mp-8136) | 0.0723 | 0.000 | 3 |
SrHCl (mp-23860) | 0.1195 | 0.000 | 3 |
EuClF (mp-556382) | 0.0558 | 0.000 | 3 |
KMgBi (mp-1019105) | 0.1278 | 0.000 | 3 |
SrClF (mp-22957) | 0.0795 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.5162 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.4738 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.5523 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.3981 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.5280 | 0.000 | 4 |
SrAl2 (mp-1071777) | 0.4035 | 0.013 | 2 |
Mg2Si (mp-1074652) | 0.6970 | 0.088 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mn_pv As |
Final Energy/Atom-5.3254 eV |
Corrected Energy-31.9524 eV
-31.9524 eV = -31.9524 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)