Final Magnetic Moment14.000 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-2.516 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + Cr2O3 + Li2CrP2O7 + Cr2P2O7 |
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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 0 1> | 334.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 318.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 83.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 254.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 167.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 334.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 111.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 255.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 242.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 167.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 292.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 334.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.7 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 178.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 222.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 334.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 267.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 255.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 225.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 111.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 225.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 225.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 335.7 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 225.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 292.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 239.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 335.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.2 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 178.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 335.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 335.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 335.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 292.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 334.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 250.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 287.8 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 301.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 301.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 -1> | 267.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 -1> | 267.8 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 225.9 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 225.9 |
CdTe (mp-406) | <1 0 0> | <1 1 -1> | 89.3 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 208.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 83.6 |
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 |
---|---|---|---|
ZnP2WO7 (mvc-6997) | 0.4148 | 0.289 | 4 |
Li3Mn3(PO4)4 (mp-32017) | 0.5005 | 0.038 | 4 |
LiFeP2O7 (mp-695816) | 0.5234 | 0.081 | 4 |
Li3Sn3(PO4)4 (mp-758291) | 0.5050 | 0.098 | 4 |
LiNiPO4 (mp-766651) | 0.5029 | 0.085 | 4 |
Mg3(AsO4)2 (mp-770734) | 0.5346 | 0.043 | 3 |
Cu3(AsO4)2 (mp-540858) | 0.5821 | 0.001 | 3 |
Zn2P2O7 (mp-559319) | 0.5755 | 0.000 | 3 |
Fe3(PO4)2 (mp-636647) | 0.5847 | 0.019 | 3 |
Ni3(PO4)2 (mp-771911) | 0.5422 | 0.039 | 3 |
V3H6CNO7 (mp-600514) | 0.6912 | 0.150 | 5 |
NaLiZnP2O7 (mp-676483) | 0.7373 | 0.000 | 5 |
NaCaMgAl(SiO3)4 (mp-720244) | 0.6873 | 0.394 | 6 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.7051 | 0.222 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points24 |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-7.2728 eV |
Corrected Energy-208.3811 eV
-208.3811 eV = -189.0924 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.0520 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)