Final Magnetic Moment0.002 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-3.374 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.631 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 327.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 287.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 72.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 281.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 281.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 90.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 78.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 72.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 156.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 281.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 125.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 90.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 90.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 216.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 219.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 90.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 344.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 250.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 90.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 250.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 216.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 281.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 250.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 236.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 250.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 93.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 281.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 125.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 144.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 157.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 271.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 187.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 281.8 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 236.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 191.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 216.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 156.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 344.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 313.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 313.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 216.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 281.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 281.8 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 281.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
175 | 70 | 66 | 0 | 0 | 0 |
70 | 144 | 55 | 0 | 0 | 0 |
66 | 55 | 215 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -3.1 | -1.5 | 0 | 0 | 0 |
-3.1 | 8.9 | -1.3 | 0 | 0 | 0 |
-1.5 | -1.3 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 17.7 | 0 | 0 |
0 | 0 | 0 | 0 | 17.6 | 0 |
0 | 0 | 0 | 0 | 0 | 20.9 |
Shear Modulus GV55 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.2889 | 0.083 | 3 |
V2SiO4 (mp-772381) | 0.3296 | 0.000 | 3 |
Mg2SiO4 (mp-554396) | 0.2985 | 0.223 | 3 |
Mn2SiO4 (mp-18928) | 0.3093 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2873 | 0.000 | 3 |
LiFeBO4 (mp-777222) | 0.1547 | 0.239 | 4 |
MgAlBO4 (mp-8376) | 0.1734 | 0.000 | 4 |
NaNiPO4 (mp-777050) | 0.2327 | 0.000 | 4 |
LiCoPO4 (mp-761976) | 0.2200 | 0.053 | 4 |
LiNiPO4 (mp-778296) | 0.2196 | 0.028 | 4 |
Fe3S4 (mp-21515) | 0.6550 | 0.197 | 2 |
Cr3N4 (mp-1014379) | 0.6449 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6346 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5713 | 0.227 | 2 |
Fe3O4 (mp-19306) | 0.6588 | 0.000 | 2 |
Li2CuBi(PO4)2 (mp-778969) | 0.3200 | 0.104 | 5 |
Li2CrNi(PO4)2 (mp-761997) | 0.3311 | 0.047 | 5 |
Li2CrFe(PO4)2 (mp-861527) | 0.3297 | 1.608 | 5 |
Li2VSn(PO4)2 (mp-769854) | 0.3084 | 0.068 | 5 |
Li2CrCo(PO4)2 (mp-761707) | 0.3290 | 0.035 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.3791 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.3774 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.3756 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.3803 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.3799 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv Si O |
Final Energy/Atom-7.0902 eV |
Corrected Energy-209.7627 eV
-209.7627 eV = -198.5260 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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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)