Final Magnetic Moment7.000 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-2.771 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density6.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGdAsO4 |
Band Gap3.031 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 233.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 284.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 209.0 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 244.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 220.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 220.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 325.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 220.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 233.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 244.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 133.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 332.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 233.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 283.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 233.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 332.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 330.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 291.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 260.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 284.9 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 237.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 267.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.4 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 330.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 260.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 330.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 312.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 220.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 195.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 325.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 237.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 291.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 293.7 |
Al (mp-134) | <1 1 1> | <1 1 0> | 220.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 330.5 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 195.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 284.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 291.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 293.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 220.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 283.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 133.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 291.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 175.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 146.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 220.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 189.9 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 233.3 |
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 |
---|---|---|---|
HoAsO4 (mp-777787) | 0.0888 | 0.069 | 3 |
TmAsO4 (mp-756550) | 0.1810 | 0.080 | 3 |
SmAsO4 (mp-754876) | 0.0995 | 0.037 | 3 |
NdAsO4 (mp-556843) | 0.1474 | 0.022 | 3 |
CeAsO4 (mp-10772) | 0.2021 | 0.022 | 3 |
Sm2SiTeO4 (mp-17812) | 0.4423 | 0.007 | 4 |
Nd2SiTeO4 (mp-17959) | 0.4745 | 0.007 | 4 |
NaSm(PS3)2 (mp-561232) | 0.3499 | 0.000 | 4 |
NaCe(PSe3)2 (mp-569618) | 0.4004 | 0.000 | 4 |
Pr2SiTeO4 (mp-541996) | 0.4662 | 0.006 | 4 |
Nd2O5 (mp-985608) | 0.5790 | 0.028 | 2 |
Ga2I3 (mp-636675) | 0.6927 | 0.000 | 2 |
InI2 (mp-29312) | 0.6662 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.6066 | 0.011 | 2 |
In5Br7 (mp-680178) | 0.6671 | 0.006 | 2 |
RbCS(OF)3 (mp-6858) | 0.7360 | 0.114 | 5 |
KBiS(ClO2)2 (mp-23645) | 0.6163 | 0.000 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.7354 | 0.000 | 5 |
KSnSO4F (mp-557399) | 0.7468 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.5231 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd As O |
Final Energy/Atom-8.7245 eV |
Corrected Energy-220.6237 eV
-220.6237 eV = -209.3871 eV (uncorrected energy) - 11.2366 eV (MP Anion 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)