Final Magnetic Moment0.001 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-1.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density2.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRuCl3 + H2O + CO2 + C + Ru |
Band Gap0.584 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 288.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 210.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 172.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 337.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 219.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 288.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 288.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 252.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 210.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 337.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 337.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 337.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 337.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 295.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 252.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 109.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 192.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 210.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 210.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 295.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 337.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 210.7 |
BN (mp-984) | <0 0 1> | <0 1 1> | 109.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 337.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 337.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 210.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 210.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 295.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 252.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 168.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 210.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 -1 1> | 239.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 109.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 168.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 337.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 252.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 168.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 210.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 337.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 210.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 219.1 |
Mg (mp-153) | <1 1 0> | <1 1 -1> | 172.9 |
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 |
---|---|---|---|
H8PtO6 (mp-626835) | 0.6143 | 0.062 | 3 |
Al(HO)3 (mp-626467) | 0.6086 | 0.069 | 3 |
Al(HO)3 (mp-626654) | 0.5435 | 0.068 | 3 |
Al(HO)3 (mp-626481) | 0.6325 | 0.069 | 3 |
Al(HO)3 (mp-626094) | 0.5812 | 0.043 | 3 |
V2Co(H4O5)2 (mp-767696) | 0.5999 | 0.088 | 4 |
SnH6Cl4O3 (mp-705479) | 0.6900 | 0.001 | 4 |
Na5H29(IO12)2 (mp-723093) | 0.7259 | 0.055 | 4 |
MnH8(ClO2)2 (mp-25706) | 0.6583 | 0.146 | 4 |
CdNi2H24(ClO2)6 (mp-745186) | 0.5668 | 0.102 | 5 |
MoP4C5S3O5 (mp-643086) | 0.6616 | 0.525 | 5 |
Mg2MnH24(ClO2)6 (mp-744644) | 0.6293 | 0.002 | 5 |
KCd3H8Cl7O4 (mp-554483) | 0.6726 | 0.014 | 5 |
FeCu2H21(O5F4)2 (mp-705891) | 0.6956 | 0.025 | 5 |
Na4H20RuS4(NO9)2 (mp-720279) | 0.6586 | 0.082 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Ru_pv C Cl O |
Final Energy/Atom-5.6929 eV |
Corrected Energy-266.0143 eV
-266.0143 eV = -256.1822 eV (uncorrected energy) - 9.8321 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)