Final Magnetic Moment0.814 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-0.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density7.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe3Zn11 + CeAg2 + Ag |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 235.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 282.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 188.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 333.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 133.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 282.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 141.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 244.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 199.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 266.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 333.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 133.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 266.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 133.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 266.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 244.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 163.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 163.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 235.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 333.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 333.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 329.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 199.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 199.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 188.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 235.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 163.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 235.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 235.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 141.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 235.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 235.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 235.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 199.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 235.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 199.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 133.2 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 266.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 188.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 199.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 244.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 163.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 235.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 199.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 282.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 266.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 188.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 244.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
105 | 58 | 58 | 0 | 0 | 0 |
58 | 105 | 58 | 0 | 0 | 0 |
58 | 58 | 105 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.9 | -5.7 | -5.7 | 0 | 0 | 0 |
-5.7 | 15.9 | -5.7 | 0 | 0 | 0 |
-5.7 | -5.7 | 15.9 | 0 | 0 | 0 |
0 | 0 | 0 | 32.7 | 0 | 0 |
0 | 0 | 0 | 0 | 32.7 | 0 |
0 | 0 | 0 | 0 | 0 | 32.7 |
Shear Modulus GV28 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrHfRe2 (mp-631392) | 0.0000 | 1.126 | 3 |
Ti2AlRe (mp-861640) | 0.0000 | 0.000 | 3 |
V2CrFe (mp-865490) | 0.0000 | 0.000 | 3 |
Gd2PdRu (mp-866052) | 0.0000 | 0.000 | 3 |
Sc2ZnGa (mp-867242) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
FeAu3 (mp-973557) | 0.0000 | 0.154 | 2 |
AlNi3 (mp-672232) | 0.0000 | 0.047 | 2 |
NdAu3 (mp-975073) | 0.0000 | 0.043 | 2 |
LaCd3 (mp-862559) | 0.0000 | 0.000 | 2 |
CeBi (mp-639445) | 0.0000 | 0.177 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Zn Ag |
Final Energy/Atom-3.0410 eV |
Corrected Energy-12.1639 eV
-12.1639 eV = -12.1639 eV (uncorrected energy)
|
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)