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-0.372 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.897 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/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.015 | 231.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.032 | 263.3 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.039 | 158.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.046 | 263.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.051 | 263.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.059 | 128.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 1> | 0.066 | 230.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.067 | 263.3 |
WS2 (mp-224) | <1 0 1> | <0 1 1> | 0.073 | 230.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 0.074 | 307.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.079 | 158.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.091 | 263.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.091 | 115.5 |
C (mp-66) | <1 0 0> | <0 1 1> | 0.096 | 76.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.106 | 280.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.107 | 263.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.109 | 336.5 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 0.112 | 230.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.122 | 115.5 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.153 | 336.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.179 | 210.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.180 | 210.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.188 | 128.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 0.189 | 307.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.195 | 307.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 0.220 | 230.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.223 | 263.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.228 | 315.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 1> | 0.244 | 230.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.262 | 307.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.266 | 280.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 0.268 | 153.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.317 | 128.4 |
BN (mp-984) | <1 0 0> | <0 1 1> | 0.318 | 76.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.334 | 263.3 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.347 | 210.6 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 0.357 | 153.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.371 | 128.4 |
Au (mp-81) | <1 0 0> | <0 1 1> | 0.381 | 230.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.386 | 158.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 0.397 | 153.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.404 | 263.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.431 | 52.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 1> | 0.445 | 230.8 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.455 | 230.8 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 0.472 | 230.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.473 | 210.6 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.481 | 127.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.484 | 52.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.484 | 105.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
314 | 40 | 42 | 0 | 14 | 0 |
40 | 290 | 92 | 0 | -19 | 0 |
42 | 92 | 316 | 0 | 5 | 0 |
0 | 0 | 0 | 165 | 0 | -15 |
14 | -19 | 5 | 0 | 98 | 0 |
0 | 0 | 0 | -15 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.4 | -0.3 | 0 | -0.5 | 0 |
-0.4 | 3.9 | -1.1 | 0 | 0.9 | 0 |
-0.3 | -1.1 | 3.5 | 0 | -0.4 | 0 |
0 | 0 | 0 | 6.2 | 0 | 1.1 |
-0.5 | 0.9 | -0.4 | 0 | 10.4 | 0 |
0 | 0 | 0 | 1.1 | 0 | 12.5 |
Shear Modulus GV119 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR109 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH114 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
21.19 | -0.00 | -0.11 |
-0.00 | 18.33 | -0.00 |
-0.11 | -0.00 | 18.88 |
Dielectric Tensor εij (total) |
||
---|---|---|
24.78 | -0.00 | 0.26 |
-0.00 | 23.28 | -0.00 |
0.26 | -0.00 | 22.96 |
Polycrystalline dielectric constant
εpoly∞
19.47
|
Polycrystalline dielectric constant
εpoly
23.67
|
Refractive Index n4.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe(SiP)4 (mp-9198) | 0.2753 | 0.000 | 3 |
Si2P2Pt (mp-505309) | 0.3114 | 0.124 | 3 |
Co(SiP)3 (mp-29187) | 0.2707 | 0.000 | 3 |
Si4P4Ru (mp-14983) | 0.3207 | 0.000 | 3 |
Si3P2Pt (mp-29157) | 0.2280 | 0.000 | 3 |
Li2MnCr3O8 (mp-775608) | 0.3990 | 0.124 | 4 |
LiFe2OF3 (mp-775178) | 0.3952 | 0.091 | 4 |
Li2Fe3CoO8 (mp-769884) | 0.3751 | 0.082 | 4 |
Li2Si3NiO8 (mp-767953) | 0.3840 | 0.076 | 4 |
Li2Fe3CuO8 (mp-771181) | 0.3705 | 0.243 | 4 |
NiP4 (mp-770274) | 0.1445 | 0.087 | 2 |
FeP4 (mp-27164) | 0.1540 | 0.001 | 2 |
MnP4 (mp-755453) | 0.2160 | 0.069 | 2 |
NiP4 (mp-769108) | 0.1591 | 0.078 | 2 |
MnP4 (mp-769096) | 0.1625 | 0.063 | 2 |
Li4Ti3Mn3Cr2O16 (mp-771394) | 0.4151 | 0.059 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.4135 | 0.881 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.4129 | 0.061 | 5 |
Li4Ti3Cr3(CoO8)2 (mp-769725) | 0.4164 | 0.203 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.3940 | 5.876 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv P |
Final Energy/Atom-6.3964 eV |
Corrected Energy-127.9285 eV
-127.9285 eV = -127.9285 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)