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-0.090 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSeBr4 + Se |
Band Gap1.838 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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) | <0 0 1> | <0 1 1> | 272.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 285.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 243.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 285.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 122.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 163.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 203.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 326.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 326.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 203.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 244.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 285.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 272.2 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 136.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 136.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 203.8 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 136.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 326.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 163.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 243.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 285.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 162.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 163.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 203.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 163.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 285.4 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 285.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 203.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 285.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 285.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 117.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 272.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 136.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 285.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 203.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 285.4 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 136.0 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 136.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 285.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 326.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 163.1 |
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 |
---|---|---|---|
KPO3 (mp-675976) | 0.5718 | 1.511 | 3 |
Se2NCl3 (mp-28791) | 0.6366 | 0.177 | 3 |
H4N2O3 (mp-625664) | 0.6466 | 0.979 | 3 |
Pd(NCl)2 (mp-1069726) | 0.6250 | 1.319 | 3 |
KH2N (mp-24428) | 0.6333 | 0.000 | 3 |
BaH4(IO)2 (mp-24090) | 0.6866 | 0.001 | 4 |
SrH2I2O (mp-703295) | 0.7050 | 0.000 | 4 |
HSO3F (mp-643794) | 0.5729 | 0.577 | 4 |
BaH4(BrO)2 (mp-696806) | 0.6970 | 0.010 | 4 |
Se2S(NCl)2 (mp-653096) | 0.7249 | 0.217 | 4 |
SeCl (mp-504825) | 0.2448 | 0.022 | 2 |
Tl2S5 (mp-30520) | 0.5998 | 0.000 | 2 |
SeBr (mp-570589) | 0.5160 | 0.006 | 2 |
SCl (mp-28096) | 0.5586 | 0.000 | 2 |
SBr (mp-28099) | 0.4647 | 0.000 | 2 |
S (mp-608100) | 0.7271 | 0.440 | 1 |
S (mp-655141) | 0.6559 | 0.357 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se Br |
Final Energy/Atom-2.6567 eV |
Corrected Energy-42.5080 eV
-42.5080 eV = -42.5080 eV (uncorrected energy)
|
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)