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-2.206 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.857 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 MauguinC2/m [12] |
Hall-C 2y |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.010 | 264.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.010 | 264.5 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.013 | 264.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.015 | 183.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.015 | 280.3 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.016 | 305.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.016 | 183.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.016 | 280.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.017 | 280.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.024 | 264.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.026 | 183.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.027 | 183.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 0.028 | 142.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.028 | 200.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.028 | 160.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.029 | 200.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.030 | 122.2 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.033 | 160.1 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 0.034 | 269.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.034 | 264.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.034 | 142.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.035 | 160.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 0.035 | 215.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.037 | 240.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.060 | 280.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.061 | 240.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 0.067 | 269.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.067 | 183.4 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 0.067 | 269.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.068 | 183.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.068 | 200.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.073 | 320.3 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.073 | 183.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.073 | 200.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.074 | 305.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.075 | 160.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 0.078 | 215.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.079 | 264.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.081 | 280.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.082 | 183.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.083 | 264.5 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 0.083 | 215.5 |
CaF2 (mp-2741) | <1 1 0> | <1 0 -1> | 0.084 | 215.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.084 | 305.6 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.084 | 176.4 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.084 | 264.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 0.086 | 269.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.089 | 280.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 0.091 | 215.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.091 | 305.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 14 | 15 | 0 | 17 | 0 |
14 | 66 | 14 | 0 | 6 | 0 |
15 | 14 | 30 | 0 | 15 | 0 |
0 | 0 | 0 | 10 | 0 | 3 |
17 | 6 | 15 | 0 | 17 | 0 |
0 | 0 | 0 | 3 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
63.4 | -8.6 | 4.4 | 0 | -64.6 | 0 |
-8.6 | 18 | -9 | 0 | 10 | 0 |
4.4 | -9 | 63.6 | 0 | -56.9 | 0 |
0 | 0 | 0 | 108.5 | 0 | -15.1 |
-64.6 | 10 | -56.9 | 0 | 170.1 | 0 |
0 | 0 | 0 | -15.1 | 0 | 55.6 |
Shear Modulus GV15 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy4.95 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.81 | 0.00 | 0.84 |
0.00 | 8.62 | 0.00 |
0.84 | 0.00 | 5.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.83 | 0.00 | 2.20 |
0.00 | 11.77 | 0.00 |
2.20 | 0.00 | 8.01 |
Polycrystalline dielectric constant
εpoly∞
6.53
|
Polycrystalline dielectric constant
εpoly
9.87
|
Refractive Index n2.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Gd2Cl3 (mp-656152) | 0.3899 | 0.010 | 2 |
Gd2Br3 (mp-618813) | 0.2327 | 0.008 | 2 |
Gd2Cl3 (mp-1078829) | 0.4302 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cl |
Final Energy/Atom-5.5452 eV |
Corrected Energy-55.4515 eV
-55.4515 eV = -55.4515 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)