Final Magnetic Moment0.003 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-1.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density5.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn2Se3 + Se + YbSe + CaSe |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 134.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 241.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 169.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 293.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 134.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 134.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 118.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 102.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 205.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 176.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 293.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 241.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 241.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 120.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 293.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 205.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 293.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 134.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 176.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 205.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 235.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 102.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 176.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 176.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 120.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 235.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 134.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 176.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 293.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 235.1 |
C (mp-48) | <1 1 1> | <1 0 1> | 134.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 235.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 293.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 293.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 176.3 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 134.4 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 235.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 293.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 158.6 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 102.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 293.9 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 120.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 293.9 |
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 |
---|---|---|---|
Mn2GeSe4 (mp-640047) | 0.1384 | 0.000 | 3 |
Mn2GeS4 (mp-621925) | 0.1711 | 0.014 | 3 |
Li2ZnCl4 (mp-23416) | 0.1704 | 0.013 | 3 |
Lu2ZnS4 (mp-18332) | 0.1583 | 0.001 | 3 |
Tm2ZnS4 (mp-17043) | 0.1700 | 0.016 | 3 |
CaYbInS4 (mp-541277) | 0.1225 | 0.166 | 4 |
LiFe2OF3 (mp-775178) | 0.2742 | 0.091 | 4 |
Li4Cr5Fe3O16 (mp-773204) | 0.2828 | 0.929 | 4 |
Li4Mn3Sn5O16 (mp-773180) | 0.2767 | 0.005 | 4 |
LiNi2OF3 (mp-865134) | 0.2821 | 0.084 | 4 |
Fe3O4 (mp-715491) | 0.3895 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.3433 | 0.288 | 2 |
Mn3N4 (mp-1080204) | 0.2698 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.1346 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.3809 | 0.060 | 2 |
Li4Ti3Ni2Sn3O16 (mp-767702) | 0.2728 | 0.109 | 5 |
Li4Mn3Fe3(CoO8)2 (mp-767680) | 0.2815 | 0.135 | 5 |
Li4V3Fe2Sn3O16 (mp-779746) | 0.2925 | 0.051 | 5 |
Li4V3Cr2Sn3O16 (mp-777461) | 0.2978 | 0.046 | 5 |
Li4Cr2Fe3Sn3O16 (mp-777903) | 0.2954 | 0.912 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6604 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6501 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6541 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6525 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6614 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Yb_2 In_d Se |
Final Energy/Atom-4.0977 eV |
Corrected Energy-114.7344 eV
-114.7344 eV = -114.7344 eV (uncorrected energy)
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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)