Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.529 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.389 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 239.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.001 | 259.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.001 | 20.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.002 | 257.5 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.003 | 179.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.018 | 295.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.030 | 139.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.030 | 193.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.032 | 259.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.037 | 128.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.037 | 79.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.037 | 128.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.039 | 295.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.040 | 59.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.040 | 179.7 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.045 | 257.5 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 0.053 | 211.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.054 | 159.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.059 | 139.8 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.061 | 321.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.073 | 259.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.076 | 179.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.077 | 179.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.081 | 297.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.085 | 185.8 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.086 | 299.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.087 | 168.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.088 | 279.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.095 | 259.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.096 | 359.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.097 | 219.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.098 | 297.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.098 | 159.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 0.099 | 269.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.107 | 159.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.107 | 59.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.110 | 128.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.111 | 134.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.113 | 321.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.119 | 319.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.124 | 128.8 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.125 | 269.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.129 | 128.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.134 | 257.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.137 | 260.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.137 | 168.8 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.138 | 321.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.138 | 339.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.143 | 139.8 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.144 | 269.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
66 | 23 | 19 | -3 | 0 | 0 |
23 | 66 | 19 | 3 | 0 | 0 |
19 | 19 | 58 | 0 | 0 | 0 |
-3 | 3 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | -3 |
0 | 0 | 0 | 0 | -3 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.4 | -5.5 | -4.1 | 3.2 | 0 | 0 |
-5.5 | 18.4 | -4.1 | -3.2 | 0 | 0 |
-4.1 | -4.1 | 19.8 | 0 | 0 | 0 |
3.2 | -3.2 | 0 | 45.2 | 0 | 0 |
0 | 0 | 0 | 0 | 45.2 | 6.4 |
0 | 0 | 0 | 0 | 6.4 | 47.8 |
Shear Modulus GV22 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
15.89 | -0.00 | 0.00 |
-0.00 | 15.89 | 0.00 |
0.00 | 0.00 | 18.47 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.83 | -0.00 | 0.00 |
-0.00 | 22.83 | 0.00 |
0.00 | 0.00 | 27.04 |
Polycrystalline dielectric constant
εpoly∞
16.75
|
Polycrystalline dielectric constant
εpoly
24.24
|
Refractive Index n4.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2NdAs2 (mp-7779) | 0.0773 | 0.114 | 3 |
Li2PrAs2 (mp-7778) | 0.0872 | 0.104 | 3 |
Yb(MgBi)2 (mp-1068042) | 0.0223 | 0.000 | 3 |
Li2PrP2 (mp-7777) | 0.0819 | 0.141 | 3 |
Yb(MgSb)2 (mp-10996) | 0.0776 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.2756 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.2932 | 0.124 | 4 |
Mg3As2 (mp-7891) | 0.2365 | 0.020 | 2 |
Bi2O3 (mp-1017552) | 0.2766 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.2932 | 0.091 | 2 |
Mg3Bi2 (mp-569018) | 0.2417 | 0.000 | 2 |
Mg3Sb2 (mp-2646) | 0.1813 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv Bi |
Final Energy/Atom-3.1260 eV |
Corrected Energy-15.6298 eV
-15.6298 eV = -15.6298 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)