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-0.523 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. |
Density2.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.854 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 222.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 287.1 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 194.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 222.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 315.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 288.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 194.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 180.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 215.3 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 135.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 137.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 205.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 143.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 205.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 202.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 139.0 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 250.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 152.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 143.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 152.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 194.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 255.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 139.0 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 -1> | 270.9 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 205.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 222.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 278.0 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 205.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 255.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 252.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 287.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 305.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 250.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 255.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 230.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 305.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 202.2 |
C (mp-48) | <1 0 1> | <1 1 -1> | 203.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 305.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 278.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 83.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 152.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 137.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 254.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 51.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 143.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 222.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 20 | 23 | 0 | -4 | 0 |
20 | 88 | 24 | 0 | 3 | 0 |
23 | 24 | 76 | 0 | -1 | 0 |
0 | 0 | 0 | 30 | 0 | 1 |
-4 | 3 | -1 | 0 | 22 | 0 |
0 | 0 | 0 | 1 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17 | -2.9 | -4.1 | 0 | 3.2 | 0 |
-2.9 | 13 | -3.4 | 0 | -2.3 | 0 |
-4.1 | -3.4 | 15.6 | 0 | 0.4 | 0 |
0 | 0 | 0 | 33.1 | 0 | -1.3 |
3.2 | -2.3 | 0.4 | 0 | 45.5 | 0 |
0 | 0 | 0 | -1.3 | 0 | 37.4 |
Shear Modulus GV27 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.51 | 0.00 | 0.13 |
0.00 | 11.84 | 0.00 |
0.13 | 0.00 | 10.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
19.28 | 0.00 | 0.95 |
0.00 | 16.00 | 0.00 |
0.95 | 0.00 | 17.85 |
Polycrystalline dielectric constant
εpoly∞
10.81
|
Polycrystalline dielectric constant
εpoly
17.71
|
Refractive Index n3.29 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La3Ge3Br2 (mp-672231) | 0.6681 | 0.001 | 3 |
Nb(SeCl)2 (mp-27361) | 0.6800 | 0.008 | 3 |
Al2(FeSi)3 (mp-29110) | 0.6951 | 0.000 | 3 |
Nb(SeBr)2 (mp-569623) | 0.6902 | 0.003 | 3 |
Nb(SeBr)2 (mp-541667) | 0.6880 | 0.000 | 3 |
NaSb (mp-7944) | 0.3601 | 0.000 | 2 |
KBi (mp-31104) | 0.4988 | 0.000 | 2 |
MgSi (mp-1073862) | 0.5058 | 0.133 | 2 |
KSb (mp-1536) | 0.4020 | 0.000 | 2 |
MgSi (mp-1073820) | 0.5418 | 0.150 | 2 |
Rb (mp-640416) | 0.7408 | 0.057 | 1 |
U (mp-1077335) | 0.7435 | 0.282 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P |
Final Energy/Atom-4.1843 eV |
Corrected Energy-66.9496 eV
-66.9496 eV = -66.9496 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)