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 OrderingAFM |
Formation Energy / Atom-2.592 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2P2O7 + SrZn2(PO4)2 + NiO + Ni3(PO4)2 |
Band Gap3.893 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 277.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 150.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 188.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 301.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 301.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 251.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 150.9 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 247.7 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 241.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 251.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 262.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 251.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 295.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 159.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 301.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 138.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 264.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 264.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 339.5 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 311.1 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 232.3 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 311.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 87.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 221.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 295.1 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 247.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 346.7 |
GaSe (mp-1943) | <1 1 1> | <1 -1 -1> | 241.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 301.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 339.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 301.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 339.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 201.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 113.2 |
MoS2 (mp-1434) | <1 0 0> | <0 1 -1> | 198.1 |
Al (mp-134) | <1 0 0> | <1 -1 1> | 232.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 113.2 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 311.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 251.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 -1> | 160.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 311.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 243.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 0> | 138.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 -1> | 160.8 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 217.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 188.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 226.4 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 150.7 |
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 |
---|---|---|---|
Ca3Ti2(Si2O7)2 (mvc-4143) | 0.4042 | 0.058 | 4 |
Ca3Fe2(Si2O7)2 (mvc-4550) | 0.4199 | 0.171 | 4 |
Ca3V2(Si2O7)2 (mvc-4506) | 0.4094 | 0.118 | 4 |
SrNi2(PO4)2 (mp-19647) | 0.3995 | 0.030 | 4 |
LiCrPO5 (mp-850413) | 0.4234 | 0.146 | 4 |
MoO2 (mvc-6944) | 0.6868 | 0.281 | 2 |
VO2 (mp-777469) | 0.6845 | 0.038 | 2 |
Sn2Ge2O7 (mp-768877) | 0.5305 | 0.059 | 3 |
K4Ge9O20 (mp-30962) | 0.4582 | 0.000 | 3 |
In2PO5 (mp-31232) | 0.4410 | 0.000 | 3 |
Li2Cr2O7 (mp-770745) | 0.5184 | 0.068 | 3 |
MnVO4 (mp-771856) | 0.5156 | 0.078 | 3 |
SrVZn(PO4)2 (mvc-2998) | 0.1256 | 0.033 | 5 |
SrMgNi(PO4)2 (mvc-2996) | 0.0755 | 0.019 | 5 |
SrMgCo(PO4)2 (mvc-2989) | 0.1406 | 0.014 | 5 |
SrZnCo(PO4)2 (mvc-2988) | 0.0611 | 0.022 | 5 |
SrZnNi(PO4)2 (mvc-16452) | 0.0072 | 0.012 | 5 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.6311 | 0.006 | 6 |
Ca5TaTi3Al(SiO5)5 (mp-720394) | 0.6443 | 0.000 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.5345 | 0.000 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5157 | 0.018 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6101 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6727 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv Zn Ni_pv P O |
Final Energy/Atom-6.5427 eV |
Corrected Energy-371.3486 eV
-371.3486 eV = -340.2193 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 8.6560 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)