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-0.584 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.684 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 1> | 278.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 190.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 190.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 243.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 243.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 218.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 349.7 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 285.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 276.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 276.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 306.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 218.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 306.0 |
C (mp-66) | <1 0 0> | <1 0 -1> | 190.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 264.5 |
Au (mp-81) | <1 1 0> | <1 0 0> | 243.6 |
C (mp-48) | <1 0 1> | <0 1 0> | 262.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 276.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 190.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 95.1 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 285.3 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 87.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 218.6 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 349.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 174.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 306.0 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 218.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 -1> | 190.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 349.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 306.0 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 285.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 262.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 162.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 218.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 243.6 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 306.0 |
Au (mp-81) | <1 1 1> | <1 0 0> | 243.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 218.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 306.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 218.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 243.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 162.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 264.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 243.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 285.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 306.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 285.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 262.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 139.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 218.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
60 | 11 | 11 | 0 | 1 | 0 |
11 | 47 | 14 | 0 | -7 | 0 |
11 | 14 | 73 | 0 | 7 | 0 |
0 | 0 | 0 | 22 | 0 | -6 |
1 | -7 | 7 | 0 | 17 | 0 |
0 | 0 | 0 | -6 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.6 | -3.7 | -1.7 | 0 | -1.8 | 0 |
-3.7 | 26.1 | -6 | 0 | 13.9 | 0 |
-1.7 | -6 | 16 | 0 | -9.4 | 0 |
0 | 0 | 0 | 51.5 | 0 | 19.1 |
-1.8 | 13.9 | -9.4 | 0 | 69.9 | 0 |
0 | 0 | 0 | 19.1 | 0 | 67.4 |
Shear Modulus GV21 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.88 |
Poisson's Ratio0.22 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.11501 | 0.05349 | -0.00628 | 0.00000 | 0.01239 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.11194 | 0.00000 | 0.02358 |
0.08066 | 0.10592 | -0.14518 | 0.00000 | -0.06953 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.20998 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
8.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.70 | 0.00 | 0.05 |
0.00 | 7.44 | 0.00 |
0.05 | 0.00 | 8.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.77 | 0.00 | 0.02 |
0.00 | 11.01 | 0.00 |
0.02 | 0.00 | 13.85 |
Polycrystalline dielectric constant
εpoly∞
7.80
|
Polycrystalline dielectric constant
εpoly
11.88
|
Refractive Index n2.79 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al(CuSe2)3 (mvc-11839) | 0.3384 | 0.202 | 3 |
Ga3Te3As (mp-675954) | 0.3292 | 0.027 | 3 |
In3AsSe3 (mp-675930) | 0.3380 | 0.019 | 3 |
Cd13(In13Se27)2 (mp-680136) | 0.3692 | 0.045 | 3 |
Cd(Ga3Te5)2 (mp-36641) | 0.2653 | 0.004 | 3 |
K2In3CuSe6 (mp-21713) | 0.7191 | 0.000 | 4 |
Cu3P4Se4Br3 (mp-680446) | 0.7451 | 0.000 | 4 |
CuAs4S3Cl (mp-558199) | 0.6222 | 0.004 | 4 |
RbCuSnS3 (mp-541407) | 0.6807 | 0.000 | 4 |
GaAg(PSe3)2 (mp-654129) | 0.7307 | 0.000 | 4 |
Ga2Te3 (mp-38970) | 0.0926 | 0.000 | 2 |
In2S3 (mp-673633) | 0.1384 | 0.017 | 2 |
Ga2S3 (mp-32616) | 0.2036 | 0.001 | 2 |
Al2Se3 (mp-11674) | 0.3051 | 0.000 | 2 |
Ga2S3 (mp-539) | 0.3159 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Se |
Final Energy/Atom-3.8932 eV |
Corrected Energy-38.9320 eV
-38.9320 eV = -38.9320 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)