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-1.501 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.849 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 216.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 102.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 288.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 288.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 204.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 250.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 288.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 288.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 218.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 204.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 204.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 216.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 125.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 72.1 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 102.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 125.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 288.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 204.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 288.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 288.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 288.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 288.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 102.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 218.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 216.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 72.1 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 102.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 72.1 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 102.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 102.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 125.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 144.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 290.9 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 216.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 288.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 125.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 288.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 216.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 288.6 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 204.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 288.6 |
Al2O3 (mp-1143) | <1 1 0> | <0 0 1> | 216.4 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 216.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 216.4 |
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 |
---|---|---|---|
Re2Cl7O3 (mp-672376) | 0.6227 | 0.007 | 3 |
MoH4O5 (mp-625723) | 0.6502 | 0.081 | 3 |
VOF3 (mp-765770) | 0.5733 | 0.022 | 3 |
ReO3F (mp-573051) | 0.5998 | 0.000 | 3 |
MoCl3O (mp-25062) | 0.6105 | 0.044 | 3 |
KCa(H2N)3 (mp-720856) | 0.6422 | 0.000 | 4 |
CsRe(Cl2O)2 (mp-572546) | 0.5088 | 0.000 | 4 |
ReNCl4O3 (mp-647116) | 0.6477 | 0.006 | 4 |
NaH4IO2 (mp-696512) | 0.6236 | 0.015 | 4 |
NaH4ClO2 (mp-504600) | 0.6389 | 0.028 | 4 |
VF5 (mp-765949) | 0.5915 | 0.014 | 2 |
VF5 (mp-765932) | 0.6494 | 0.009 | 2 |
ZrCl4 (mp-569175) | 0.6700 | 0.000 | 2 |
SCl2 (mp-28128) | 0.6806 | 0.062 | 2 |
VF5 (mp-765783) | 0.5819 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Cl O |
Final Energy/Atom-5.6104 eV |
Corrected Energy-140.2675 eV
-140.2675 eV = -134.6492 eV (uncorrected energy) - 5.6183 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)