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-1.395 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdSeO3 + H2O |
Band Gap3.795 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 212.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 206.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 212.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 278.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 216.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 137.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 137.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 173.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 226.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 106.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 226.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 309.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 154.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 150.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 216.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 137.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 216.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 226.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 243.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 278.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 212.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 247.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 243.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 340.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 340.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 150.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 278.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 226.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 86.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 92.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 216.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 278.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 243.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 154.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 309.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 154.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 260.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 243.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 216.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 340.4 |
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 |
---|---|---|---|
LiMnF5 (mp-778657) | 0.7365 | 0.209 | 3 |
NaH2SO4 (mp-721314) | 0.6173 | 0.032 | 4 |
Sc2H6(SeO4)3 (mp-776325) | 0.6121 | 0.018 | 4 |
CoH2SeO4 (mp-761477) | 0.4939 | 0.012 | 4 |
CoH2SeO4 (mp-541780) | 0.4458 | 0.012 | 4 |
ZnH2SeO4 (mp-24591) | 0.5547 | 0.020 | 4 |
Li2VH2OF5 (mp-861531) | 0.7288 | 0.185 | 5 |
Na2MgH4(SO4)2 (mp-722860) | 0.6184 | 0.029 | 5 |
NaZn2H3(SO4)2 (mp-24488) | 0.7316 | 0.070 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd H Se O |
Final Energy/Atom-4.8800 eV |
Corrected Energy-167.3952 eV
-167.3952 eV = -156.1586 eV (uncorrected energy) - 11.2366 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)