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-1.534 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.198 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH10SO8 + H4SO5 + Fe2(SO4)3 + O2 |
Band Gap0.032 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 326.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 209.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 326.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 195.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 234.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 175.2 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 -1> | 244.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 195.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 326.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 314.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 312.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 296.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 224.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 279.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 326.3 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 162.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 269.8 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 279.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 326.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 -1> | 279.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 326.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 224.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 222.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 326.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 130.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 -1> | 244.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 229.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 195.8 |
Ag (mp-124) | <1 1 1> | <1 -1 0> | 152.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 224.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 134.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 326.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 179.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 224.8 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 296.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 312.0 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 285.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 326.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 226.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 269.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 326.3 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 279.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 326.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.0 |
GaSe (mp-1943) | <1 0 1> | <1 -1 1> | 285.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 224.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 314.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 243.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 269.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 130.5 |
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 |
---|---|---|---|
Mg3(PO6)2 (mp-867981) | 0.6568 | 0.555 | 3 |
Sn3(P2O7)2 (mp-673118) | 0.6723 | 0.065 | 3 |
Ni2P3O11 (mp-32367) | 0.7171 | 0.144 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.6802 | 0.300 | 3 |
Sn3(P2O7)2 (mvc-560) | 0.7191 | 0.028 | 3 |
InP(H2O3)2 (mp-766835) | 0.3534 | 0.000 | 4 |
TiH2SO6 (mp-505139) | 0.3809 | 0.004 | 4 |
MnH4(SO5)2 (mp-772663) | 0.3064 | 0.089 | 4 |
MnH2(SO4)2 (mp-25566) | 0.3985 | 0.000 | 4 |
ZnH8SO8 (mp-24708) | 0.3994 | 0.016 | 4 |
Cs2CoH12(SO7)2 (mp-863299) | 0.4561 | 0.000 | 5 |
Rb2ZnH12(SO7)2 (mp-24112) | 0.4548 | 0.000 | 5 |
CsScP2(HO4)2 (mp-543046) | 0.4427 | 0.000 | 5 |
Rb2CoH12(SO7)2 (mp-25734) | 0.4386 | 0.001 | 5 |
Rb2NiH12(SO7)2 (mp-25782) | 0.4531 | 0.001 | 5 |
InBP2H5NO9 (mp-752709) | 0.6642 | 0.000 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6802 | 0.000 | 6 |
RbScBP2HO9 (mp-23809) | 0.6528 | 0.000 | 6 |
CsKTeH6SO10 (mp-559375) | 0.6911 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6520 | 0.072 | 6 |
Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.7052 | 0.001 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv H S O |
Final Energy/Atom-5.5395 eV |
Corrected Energy-210.5087 eV
-210.5087 eV = -188.3431 eV (uncorrected energy) - 16.6996 eV (MP Anion Correction) - 5.4660 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)