Final Magnetic Moment11.015 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-1.693 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnH6(OF)3 + H3OF + CuO + MnF3 |
Band Gap0.653 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> | <1 -1 0> | 274.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 287.9 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 107.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 311.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 107.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 1> | 107.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 254.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 189.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 189.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 168.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 287.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 249.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 189.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 316.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 189.7 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 274.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 189.7 |
BN (mp-984) | <1 1 1> | <1 -1 0> | 274.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 287.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 189.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 57.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 257.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 171.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 316.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 252.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 169.5 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 252.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 287.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 171.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 287.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 316.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 189.7 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 183.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 57.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 316.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 287.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 316.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 172.8 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 274.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 311.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 252.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 126.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 254.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 168.1 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 0> | 274.7 |
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 |
---|---|---|---|
Ti3H2O7 (mp-626550) | 0.6818 | 0.036 | 3 |
CuH16(IO8)2 (mp-707285) | 0.4914 | 0.031 | 4 |
AlH18(NO6)3 (mp-707784) | 0.5319 | 0.002 | 4 |
Mn3H24(O3F2)4 (mp-743588) | 0.4364 | 0.005 | 4 |
NiH4SeO5 (mp-25783) | 0.4765 | 0.050 | 4 |
MgH10(SeO5)2 (mp-24578) | 0.4781 | 0.002 | 4 |
CuSiH12(OF)6 (mp-721943) | 0.5986 | 0.007 | 5 |
CoH22C3(N3O4)2 (mp-746670) | 0.5952 | 0.029 | 5 |
ZnInH14O7F5 (mp-729903) | 0.5795 | 0.000 | 5 |
V2Cu3H24(OF)12 (mp-541115) | 0.3128 | 0.021 | 5 |
CoH5SeClO5 (mp-776636) | 0.5546 | 0.006 | 5 |
MnCuH10Se2(ClO5)2 (mp-744703) | 0.7249 | 0.162 | 6 |
ZnHg2H14C4N6O13 (mp-540575) | 0.7153 | 0.312 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Cu_pv H O F |
Final Energy/Atom-4.9574 eV |
Corrected Energy-274.5321 eV
-274.5321 eV = -262.7429 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)
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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)