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 OrderingNM |
Formation Energy / Atom-0.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 154.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 218.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 258.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 258.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 145.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 291.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 206.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 268.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 309.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 258.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 218.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 218.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 206.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 218.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 268.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 291.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 258.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 258.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 218.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 268.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 258.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 145.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 291.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 206.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 258.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 154.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 145.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 258.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 218.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 218.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 218.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 206.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 218.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 218.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 218.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 89.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 89.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 218.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 154.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 291.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 51.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 73.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 89.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 291.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 218.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 258.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 58 | 58 | 0 | 0 | 0 |
58 | 70 | 58 | 0 | 0 | 0 |
58 | 58 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
61.7 | -28.2 | -28.2 | 0 | 0 | 0 |
-28.2 | 61.7 | -28.2 | 0 | 0 | 0 |
-28.2 | -28.2 | 61.7 | 0 | 0 | 0 |
0 | 0 | 0 | 33.7 | 0 | 0 |
0 | 0 | 0 | 0 | 33.7 | 0 |
0 | 0 | 0 | 0 | 0 | 33.7 |
Shear Modulus GV20 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy4.22 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScGa2Ru (mp-973067) | 0.0000 | 0.004 | 3 |
CaAgHg2 (mp-984704) | 0.0000 | 0.017 | 3 |
NdMgTl2 (mp-975184) | 0.0000 | 0.045 | 3 |
Mg2PdAu (mp-864972) | 0.0000 | 0.000 | 3 |
YbGa2Ir (mp-865752) | 0.0000 | 0.044 | 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 |
Tl3Zn (mp-981380) | 0.0000 | 0.131 | 2 |
TmO3 (mp-979074) | 0.0000 | 0.559 | 2 |
SnBi3 (mp-978882) | 0.0000 | 0.107 | 2 |
SnAs3 (mp-978881) | 0.0000 | 0.392 | 2 |
V3Ru (mp-865382) | 0.0000 | 0.000 | 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: Pm_3 Tl_d Ag |
Final Energy/Atom-3.4519 eV |
Corrected Energy-13.8075 eV
-13.8075 eV = -13.8075 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)