Final Magnetic Moment2.782 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-2.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr(PO3)3 + CrPO4 + Cu2PO5 + O2 |
Band Gap0.000 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/m [11] |
Hall-P 2yb |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 204.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 204.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 146.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 202.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 204.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 233.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 321.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 292.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 243.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 76.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 204.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 192.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 256.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 320.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 233.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 320.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 341.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 204.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 67.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 59.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 243.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 306.1 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 249.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 341.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 146.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 263.1 |
GaSe (mp-1943) | <1 1 1> | <0 1 0> | 243.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 204.6 |
BN (mp-984) | <1 1 0> | <1 1 1> | 166.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 294.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 227.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 292.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 341.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 306.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 341.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 292.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 146.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 128.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 175.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 284.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 192.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 204.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 87.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 227.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 320.9 |
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 |
---|---|---|---|
NiAsO4 (mp-635257) | 0.4849 | 0.148 | 3 |
MnAsO4 (mp-543097) | 0.5464 | 0.031 | 3 |
Cu3(P2O7)2 (mp-673105) | 0.5458 | 0.000 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.5373 | 0.162 | 3 |
MnAsO4 (mp-566706) | 0.5441 | 0.004 | 3 |
Cu3Sb(PO4)4 (mp-780043) | 0.2657 | 0.072 | 4 |
FeCu(PO4)2 (mp-775167) | 0.2794 | 0.143 | 4 |
CuSn(PO4)2 (mp-758849) | 0.1769 | 0.039 | 4 |
TiCu(PO4)2 (mp-755864) | 0.3238 | 0.037 | 4 |
CrCu3(PO4)4 (mp-772002) | 0.1920 | 0.057 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.4594 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.5000 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.4664 | 0.035 | 5 |
LiMnPO4F (mp-762774) | 0.4957 | 0.324 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.5003 | 0.033 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7067 | 0.003 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Cu_pv P O |
Final Energy/Atom-6.9306 eV |
Corrected Energy-181.3255 eV
Uncorrected energy = -166.3355 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -181.3255 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)