Final Magnetic Moment0.001 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-2.202 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.698 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 [5] |
HallC 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 75.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 264.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 340.6 |
C (mp-48) | <0 0 1> | <1 0 1> | 52.4 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 146.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 208.8 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 314.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 208.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 208.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 309.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 151.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 174.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 209.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 157.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 113.5 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 341.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 264.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 231.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 302.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 309.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 231.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 33.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 209.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 237.6 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 261.8 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 302.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 209.4 |
Ge (mp-32) | <1 0 0> | <0 1 1> | 231.8 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 261.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 340.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 104.7 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 104.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 302.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 261.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 154.5 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 208.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 231.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 -1> | 195.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 237.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 340.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 151.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 208.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 261.3 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 170.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 134.4 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 231.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 48.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 151.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 341.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
19 | 2 | 11 | 0 | -1 | 0 |
2 | 115 | 26 | 0 | 13 | 0 |
11 | 26 | 151 | 0 | -2 | 0 |
0 | 0 | 0 | 54 | 0 | 3 |
-1 | 13 | -2 | 0 | 14 | 0 |
0 | 0 | 0 | 3 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
55.5 | -0.5 | -4.1 | 0 | 2.4 | 0 |
-0.5 | 10.2 | -1.9 | 0 | -9.6 | 0 |
-4.1 | -1.9 | 7.3 | 0 | 2.7 | 0 |
0 | 0 | 0 | 18.9 | 0 | -4.9 |
2.4 | -9.6 | 2.7 | 0 | 81.3 | 0 |
0 | 0 | 0 | -4.9 | 0 | 78.6 |
Shear Modulus GV32 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy5.67 |
Poisson's Ratio0.16 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.07648 | 0.00000 | -0.00664 |
0.01441 | -0.17543 | -0.15785 | 0.00000 | 0.01731 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.14399 | 0.00000 | -0.03083 |
Piezoelectric Modulus ‖eij‖max0.23706 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.48 | 0.00 | 0.02 |
0.00 | 2.62 | -0.00 |
0.02 | -0.00 | 2.64 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.41 | 0.00 | 0.07 |
0.00 | 5.59 | -0.00 |
0.07 | -0.00 | 6.38 |
Polycrystalline dielectric constant
εpoly∞
2.58
|
Polycrystalline dielectric constant
εpoly
5.13
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PNCl2 (mp-648211) | 0.5956 | 0.010 | 3 |
VAsO5 (mvc-5644) | 0.5827 | 0.124 | 3 |
SiCl2O (mp-23563) | 0.5783 | 0.027 | 3 |
P2S2O3 (mp-3667) | 0.5640 | 0.000 | 3 |
ZnMo2O7 (mvc-7386) | 0.5725 | 0.062 | 3 |
BeP2(HO)4 (mp-695815) | 0.6032 | 0.026 | 4 |
LiB(SO4)2 (mp-1020106) | 0.6536 | 0.000 | 4 |
CsBS3O11 (mp-1019717) | 0.6669 | 0.000 | 4 |
Cs2B2S3O13 (mp-1019604) | 0.5898 | 0.000 | 4 |
KZnP2O7 (mp-773901) | 0.6727 | 0.087 | 4 |
CrO3 (mp-778716) | 0.6798 | 0.075 | 2 |
V2O5 (mp-776344) | 0.6917 | 0.012 | 2 |
SO3 (mp-561397) | 0.6175 | 0.003 | 2 |
P2O5 (mp-562613) | 0.5145 | 0.010 | 2 |
P2O5 (mp-2452) | 0.4653 | 0.000 | 2 |
TlZnSClO4 (mp-23146) | 0.7126 | 0.000 | 5 |
P3SN4Cl5O (mp-624218) | 0.6831 | 0.085 | 5 |
LiC2S2N(O2F3)2 (mp-557395) | 0.7438 | 0.216 | 6 |
PS2N3Cl2(OF)2 (mp-558888) | 0.6808 | 0.278 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B S O |
Final Energy/Atom-6.7028 eV |
Corrected Energy-94.7842 eV
-94.7842 eV = -87.1367 eV (uncorrected energy) - 7.6475 eV (MP Anion Correction)
|
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)