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-0.988 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.242 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + ReO3 + C + Pt |
Band Gap1.856 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%)
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> | <1 0 0> | 280.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 205.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 245.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 205.0 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 97.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 205.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 237.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 237.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 210.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 280.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 81.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 278.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 142.6 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 229.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 332.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 -1> | 201.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 237.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 332.7 |
LiF (mp-1138) | <1 1 1> | <1 -1 -1> | 201.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 288.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 285.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 273.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 331.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 229.4 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 229.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 87.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 332.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 332.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 280.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 331.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 288.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 331.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 332.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 331.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 81.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 332.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 332.7 |
BN (mp-984) | <1 0 1> | <1 -1 -1> | 100.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 262.7 |
MoS2 (mp-1434) | <1 0 1> | <0 1 -1> | 278.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 332.7 |
Al (mp-134) | <1 1 1> | <1 -1 -1> | 201.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 237.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 332.7 |
CdTe (mp-406) | <1 1 1> | <1 1 -1> | 236.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 -1> | 278.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 237.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 210.5 |
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 |
---|---|---|---|
Tc(CO)5 (mp-680571) | 0.3950 | 0.211 | 3 |
Re(CO)5 (mp-540820) | 0.4453 | 0.229 | 3 |
MnC5BrO5 (mp-631350) | 0.4429 | 0.506 | 4 |
ReC5IO5 (mp-616468) | 0.3701 | 0.173 | 4 |
ReC5BrO5 (mp-620054) | 0.4946 | 0.154 | 4 |
Mn2Pt(CO)12 (mp-652402) | 0.2548 | 0.545 | 4 |
Mn3Bi(CO)15 (mp-651122) | 0.4830 | 0.614 | 4 |
Si18Sn (mp-1094080) | 0.7049 | 0.865 | 2 |
Mn2InC10IO10 (mp-683652) | 0.5419 | 0.564 | 5 |
Mn2SnC10(BrO5)2 (mp-637929) | 0.4845 | 0.532 | 5 |
Mn2SnC10(ClO5)2 (mp-637617) | 0.5107 | 0.530 | 5 |
GeW2C10(BrO5)2 (mp-704542) | 0.5107 | 0.488 | 5 |
Mn2SnC10BrO10 (mp-705194) | 0.4438 | 0.584 | 5 |
Fe3PWC15BrO15 (mp-704755) | 0.5741 | 0.705 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Pt C O |
Final Energy/Atom-8.1220 eV |
Corrected Energy-227.5367 eV
Uncorrected energy = -219.2927 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -227.5367 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)