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 OrderingAFM |
Formation Energy / Atom-1.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + H2O |
Band Gap2.471 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group2/m |
Crystal Systemtrigonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.000 | 160.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.000 | 114.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.000 | 66.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.002 | 66.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.002 | 183.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.002 | 55.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.003 | 38.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.003 | 66.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.003 | 237.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.004 | 30.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.005 | 66.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.007 | 66.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 114.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.007 | 111.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.008 | 114.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.008 | 55.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.008 | 130.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.009 | 183.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.012 | 38.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.013 | 271.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.013 | 130.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.014 | 66.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.015 | 151.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.015 | 180.5 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.015 | 261.7 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 0.016 | 232.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 0.017 | 209.3 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.017 | 209.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.017 | 28.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.019 | 105.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.020 | 83.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.020 | 271.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.020 | 9.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.021 | 9.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.021 | 323.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.022 | 95.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.022 | 226.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.022 | 209.3 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.023 | 130.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.023 | 232.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.025 | 66.5 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.026 | 256.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.026 | 183.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.026 | 95.0 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.026 | 130.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.027 | 214.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.028 | 317.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.031 | 55.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.032 | 287.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.033 | 209.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
132 | 53 | 14 | 1 | 0 | 0 |
53 | 132 | 14 | -1 | 0 | 0 |
14 | 14 | 45 | 0 | 0 | 0 |
1 | -1 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 1 |
0 | 0 | 0 | 0 | 1 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.2 | -3.5 | -1.8 | -1 | 0 | 0 |
-3.5 | 9.2 | -1.8 | 1 | 0 | 0 |
-1.8 | -1.8 | 23.3 | 0 | 0 | 0 |
-1 | 1 | 0 | 59.4 | 0 | 0 |
0 | 0 | 0 | 0 | 59.4 | -2 |
0 | 0 | 0 | 0 | -2 | 25.4 |
Shear Modulus GV30 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy1.68 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.19 | 0.00 | 0.00 |
0.00 | 3.19 | -0.00 |
0.00 | -0.00 | 3.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.92 | 0.00 | 0.00 |
0.00 | 7.92 | -0.00 |
0.00 | -0.00 | 4.13 |
Polycrystalline dielectric constant
εpoly∞
3.13
|
Polycrystalline dielectric constant
εpoly
6.66
|
Refractive Index n1.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(HO)2 (mp-23879) | 0.0755 | 0.000 | 3 |
Ni(HO)2 (mp-32403) | 0.1739 | 0.011 | 3 |
Cd(HO)2 (mp-625548) | 0.1656 | 0.011 | 3 |
Zn(HO)2 (mp-625487) | 0.0960 | 0.084 | 3 |
Mn(HO)2 (mp-25546) | 0.0980 | 0.002 | 3 |
Cd2H3ClO3 (mp-24015) | 0.6890 | 0.000 | 4 |
Na2H6PtO6 (mp-632760) | 0.6746 | 0.000 | 4 |
Na2Hf(HO)6 (mp-643896) | 0.5543 | 0.018 | 4 |
TcSb(OF4)2 (mp-555059) | 0.7196 | 0.000 | 4 |
CdHClO (mp-644222) | 0.6445 | 0.000 | 4 |
KO2 (mp-998916) | 0.5193 | 0.046 | 2 |
CsO2 (mp-684583) | 0.4567 | 0.044 | 2 |
CaC2 (mp-684668) | 0.5118 | 0.065 | 2 |
ThC2 (mp-10720) | 0.5460 | 0.389 | 2 |
NaO2 (mp-1901) | 0.5708 | 0.000 | 2 |
LiAl2H6ClO6 (mp-643655) | 0.7373 | 0.000 | 5 |
LiAl2H6BrO6 (mp-1097038) | 0.7322 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv H O |
Final Energy/Atom-5.6654 eV |
Corrected Energy-127.8279 eV
Uncorrected energy = -113.3079 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -127.8279 eV
|
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)