Final Magnetic Moment0.959 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReCl3O2 + ReCl4O |
Band Gap0.318 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 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 70.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 250.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 279.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 140.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 279.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 125.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 207.4 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 183.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 190.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 140.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 190.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 279.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 183.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 209.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 183.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 207.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 70.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 183.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 190.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 209.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 70.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 183.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 140.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 209.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 190.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 70.0 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 207.4 |
Mg (mp-153) | <1 1 1> | <1 0 -1> | 183.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 279.9 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 183.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 140.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 190.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 279.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 279.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 190.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 209.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 209.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 207.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 183.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 279.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 279.9 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 279.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 70.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 183.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 250.2 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 250.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 140.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoH4O5 (mp-625723) | 0.5062 | 0.081 | 3 |
Cd(HO)2 (mp-625094) | 0.5534 | 0.000 | 3 |
WOF4 (mp-764238) | 0.4912 | 0.044 | 3 |
VOF3 (mp-765770) | 0.5851 | 0.022 | 3 |
TcO3F (mp-555390) | 0.4535 | 0.019 | 3 |
CsRe(Cl2O)2 (mp-572546) | 0.4959 | 0.000 | 4 |
TeMoCl7O (mp-617022) | 0.6067 | 0.015 | 4 |
CsRe3(O3F5)2 (mp-541867) | 0.6154 | 0.000 | 4 |
TlMo2Cl7O2 (mp-566031) | 0.5853 | 0.021 | 4 |
ReNCl4O3 (mp-647116) | 0.4594 | 0.006 | 4 |
OF3 (mp-974002) | 0.7283 | 0.202 | 2 |
VF5 (mp-765949) | 0.7215 | 0.014 | 2 |
Te3Cl2 (mp-27628) | 0.6796 | 0.013 | 2 |
MoO3 (mp-510584) | 0.7227 | 0.040 | 2 |
VF5 (mp-765783) | 0.6099 | 0.009 | 2 |
K3VC5N5O (mp-705009) | 0.6982 | 0.277 | 5 |
CsTcNClO4 (mp-556752) | 0.7165 | 0.824 | 5 |
GeW2C10(BrO5)2 (mp-704542) | 0.7167 | 0.488 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Cl O |
Final Energy/Atom-5.2799 eV |
Corrected Energy-261.8625 eV
-261.8625 eV = -253.4351 eV (uncorrected energy) - 8.4275 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)