Final Magnetic Moment5.000 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-0.820 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.130 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. |
Density4.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2N + Si3N4 + MnN |
Band Gap0.598 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 243.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 69.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 299.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 129.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 88.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 88.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 132.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 129.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 81.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 334.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 144.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 33.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 86.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 208.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 136.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 86.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 215.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 299.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 167.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 208.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 104.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 144.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 193.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 132.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 334.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 132.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 259.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 193.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 100.4 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 100.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 259.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 48.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 144.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 241.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 166.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 139.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 129.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 353.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 245.4 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 277.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 218.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 132.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 218.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 200.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.27998 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.21966 | 0.00000 | 0.00000 |
-0.41838 | -0.50304 | 0.77726 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.01598 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.76 | 0.00 | 0.00 |
0.00 | 5.81 | 0.00 |
0.00 | 0.00 | 5.94 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.04 | 0.00 | 0.00 |
0.00 | 10.53 | 0.00 |
0.00 | 0.00 | 12.13 |
Polycrystalline dielectric constant
εpoly∞
5.83
|
Polycrystalline dielectric constant
εpoly
11.23
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAgF2 (mp-752882) | 0.2528 | 0.051 | 3 |
MgSiN2 (mp-3677) | 0.1219 | 0.000 | 3 |
ZnSiN2 (mp-1020712) | 0.1989 | 0.000 | 3 |
LiVN2 (mp-1029932) | 0.2176 | 0.000 | 3 |
NaFeO2 (mp-24939) | 0.2124 | 0.050 | 3 |
Li3AlGeO5 (mp-6765) | 0.3025 | 0.000 | 4 |
Li2BeSiO4 (mp-8070) | 0.0898 | 0.000 | 4 |
Li3AlFeO5 (mp-770691) | 0.3320 | 0.212 | 4 |
Na2ZnGeO4 (mp-6402) | 0.3174 | 0.000 | 4 |
Na2CdSnS4 (mp-561075) | 0.3169 | 0.000 | 4 |
CdP2 (mp-913) | 0.3980 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.4869 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.4880 | 0.000 | 2 |
ZnP2 (mp-1392) | 0.4647 | 0.004 | 2 |
CdP2 (mp-12112) | 0.3969 | 0.000 | 2 |
Si (mp-16220) | 0.6184 | 0.338 | 1 |
Si (mp-971661) | 0.5467 | 0.080 | 1 |
C (mp-1078845) | 0.5378 | 0.266 | 1 |
C (mp-1080826) | 0.5873 | 0.299 | 1 |
Si (mp-1095269) | 0.5432 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Si N |
Final Energy/Atom-8.4428 eV |
Corrected Energy-137.9734 eV
Uncorrected energy = -135.0854 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -137.9734 eV
|
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)