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-1.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS7N + As(S2F3)2 + AsF3 + N2 |
Band Gap1.740 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 78.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 216.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 259.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 303.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 303.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 263.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 303.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 216.6 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 102.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 216.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 259.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 90.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 278.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 90.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 329.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 216.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 346.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 216.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 216.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 329.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 315.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 278.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 90.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 303.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 92.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 329.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 256.7 |
BN (mp-984) | <0 0 1> | <0 1 1> | 157.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 100.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 303.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 197.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 86.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 173.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 173.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 259.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 90.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrS4(N2Cl3)2 (mp-559350) | 0.6897 | 0.134 | 4 |
SbS4N4Cl5 (mp-554153) | 0.3187 | 0.168 | 4 |
AsS4N4F5 (mp-558254) | 0.1888 | 0.137 | 4 |
SnS8(N2Cl)4 (mp-566296) | 0.4331 | 0.169 | 4 |
WS2(NCl)3 (mp-555688) | 0.7384 | 0.114 | 4 |
SbH3C2(O2F3)2 (mp-698527) | 0.5786 | 0.088 | 5 |
SnH3S4N4Cl5O (mp-722501) | 0.4901 | 0.146 | 6 |
ZnAs2C6S12N12(OF2)6 (mp-556173) | 0.7317 | 0.123 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As S N F |
Final Energy/Atom-5.2079 eV |
Corrected Energy-151.1295 eV
-151.1295 eV = -145.8218 eV (uncorrected energy) - 5.3077 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)