Final Magnetic Moment0.002 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-1.670 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe2Cl5O4 + ReClO3 + ReO3 |
Band Gap1.028 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 251.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 224.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 294.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 251.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 251.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 251.1 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 249.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 282.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 281.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 336.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 294.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 336.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 294.6 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 249.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 281.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 257.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 167.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 282.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 252.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 188.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 336.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 336.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 252.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 336.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 257.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 210.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 210.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 294.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 252.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 336.7 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 188.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 224.1 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 224.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 336.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 0> | 249.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 294.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 336.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 336.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 168.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 294.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 282.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 257.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 252.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 336.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 282.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 210.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 294.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 210.4 |
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 |
---|---|---|---|
Cs6Ti2O7 (mp-770128) | 0.7456 | 0.000 | 3 |
LiH3O2 (mp-27281) | 0.7430 | 0.002 | 3 |
Cs6Si2O7 (mp-18315) | 0.7329 | 0.000 | 3 |
LiH3O2 (mp-625211) | 0.7482 | 0.002 | 3 |
Re2(HgO2)5 (mp-667343) | 0.7091 | 0.000 | 3 |
NaB(HO)4 (mp-707419) | 0.7440 | 0.006 | 4 |
CaZn2(H5O4)2 (mp-707250) | 0.7329 | 0.063 | 4 |
MoPCl5O3 (mp-567661) | 0.6177 | 0.137 | 4 |
Cu2H10C6S3N4 (mp-600236) | 0.6835 | 0.190 | 5 |
P2Os4C15O13F6 (mp-667424) | 0.7315 | 0.304 | 5 |
PRuC4(OF)3 (mp-667356) | 0.6914 | 0.367 | 5 |
Cu2H10C6S3N4 (mp-555729) | 0.7191 | 0.178 | 5 |
MoPNCl6O (mp-649091) | 0.6461 | 0.140 | 5 |
BH11AuC4IN2 (mp-698289) | 0.6394 | 0.231 | 6 |
H8RuC5N(ClO)3 (mp-600228) | 0.6818 | 0.107 | 6 |
Mn2PC11SO8F9 (mp-699914) | 0.7312 | 0.605 | 6 |
H10C5SeS2BrN3 (mp-600217) | 0.6074 | 0.234 | 6 |
H10C5SeS2N3Cl (mp-600205) | 0.6284 | 0.239 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Cl O |
Final Energy/Atom-6.3379 eV |
Corrected Energy-139.2796 eV
Uncorrected energy = -133.0966 eV
Composition-based energy adjustment (-0.687 eV/atom x 9.0 atoms) = -6.1830 eV
Corrected energy = -139.2796 eV
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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)