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-2.552 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.834 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 |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 283.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 170.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 283.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 214.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 305.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 203.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 339.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 170.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 237.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 330.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 71.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 56.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 285.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 214.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 237.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 305.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 170.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 214.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 283.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 330.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 305.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 305.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 264.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 214.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 68.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 237.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 339.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 305.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 198.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 198.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 264.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 142.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 227.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 264.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 227.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 102.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 271.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 237.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 305.9 |
BN (mp-984) | <1 0 0> | <0 1 1> | 198.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 198.5 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 237.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 273.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 237.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 305.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 227.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 214.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3VO4 (mp-780545) | 0.3412 | 0.000 | 3 |
Li3PO4 (mp-2878) | 0.3474 | 0.001 | 3 |
Na3AsO4 (mp-756044) | 0.3489 | 0.000 | 3 |
Li3PO4 (mp-13725) | 0.3404 | 0.000 | 3 |
Li3PS4 (mp-1097036) | 0.3232 | 0.016 | 3 |
Li5Cu(PO4)2 (mp-779472) | 0.2351 | 0.031 | 4 |
Li2CuPO4 (mp-758587) | 0.1811 | 0.057 | 4 |
Li2CrSiO4 (mp-763711) | 0.2245 | 0.055 | 4 |
Li2CuPO4 (mp-27047) | 0.1928 | 0.054 | 4 |
Li5Cu(PO4)2 (mp-755821) | 0.2044 | 0.029 | 4 |
CdP2 (mp-913) | 0.6851 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.6846 | 0.188 | 2 |
Si3H (mp-995193) | 0.6787 | 0.030 | 2 |
ZnP2 (mp-1392) | 0.6941 | 0.003 | 2 |
CdP2 (mp-12112) | 0.6845 | 0.000 | 2 |
Si (mp-16220) | 0.6454 | 0.340 | 1 |
Si (mp-971661) | 0.6204 | 0.082 | 1 |
C (mp-1078845) | 0.7473 | 0.265 | 1 |
C (mp-1080826) | 0.7369 | 0.298 | 1 |
Si (mp-1095269) | 0.6991 | 0.090 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cd Si O |
Final Energy/Atom-5.9384 eV |
Corrected Energy-201.2645 eV
-201.2645 eV = -190.0278 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)