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-0.454 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.184 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 150.4 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 150.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 59.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 260.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 208.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 90.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 325.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 260.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 269.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 201.6 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 260.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 52.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 208.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 260.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 156.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 260.5 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 325.3 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 52.1 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 235.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 162.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 210.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 150.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 210.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 224.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 210.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 284.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 302.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 156.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 224.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 260.5 |
C (mp-48) | <1 0 0> | <1 0 1> | 235.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 260.5 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 268.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 299.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 179.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 260.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 210.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 270.8 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 235.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 314.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 208.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 52.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 268.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 302.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
38 | 12 | 1 | 0 | 0 | 0 |
12 | 38 | 1 | -0 | 0 | 0 |
1 | 1 | 4 | 0 | 0 | 0 |
0 | -0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.9 | -8.6 | -6 | -8.7 | 0 | 0 |
-8.6 | 28.9 | -6 | 8.7 | 0 | 0 |
-6 | -6 | 261.7 | 0 | 0 | 0 |
-8.7 | 8.7 | 0 | 2174.4 | 0 | 0 |
0 | 0 | 0 | 0 | 2174.4 | -17.4 |
0 | 0 | 0 | 0 | -17.4 | 75 |
Shear Modulus GV7 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy32.96 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.54 | 0.00 | 0.00 |
0.00 | 5.54 | 0.00 |
0.00 | 0.00 | 3.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.81 | 0.00 | 0.00 |
0.00 | 13.81 | 0.00 |
0.00 | 0.00 | 4.32 |
Polycrystalline dielectric constant
εpoly∞
4.97
|
Polycrystalline dielectric constant
εpoly
10.64
|
Refractive Index n2.23 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2508 | 0.001 | 3 |
TiNbS4 (mp-34289) | 0.2707 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.2142 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.2267 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1244 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6733 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6939 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.6936 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.7082 | 0.065 | 4 |
NaLa6OsI12 (mp-569905) | 0.5794 | 0.000 | 4 |
MgI2 (mp-23205) | 0.0125 | 0.000 | 2 |
MgBr2 (mp-30034) | 0.0628 | 0.000 | 2 |
SnS2 (mp-1170) | 0.0583 | 0.000 | 2 |
HfS2 (mp-985829) | 0.0412 | 0.000 | 2 |
ZrS2 (mp-1186) | 0.0656 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv I |
Final Energy/Atom-4.5237 eV |
Corrected Energy-13.5711 eV
-13.5711 eV = -13.5711 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)