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-0.702 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.525 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <1 0 1> | <1 0 0> | 272.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 204.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 204.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 288.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 272.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 136.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 204.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 136.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 163.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 204.0 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 272.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 272.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 272.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 272.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 68.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 192.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 204.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 245.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 288.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 204.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 212.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 96.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 163.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 272.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 272.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 136.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 204.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 288.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 96.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 272.0 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 245.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 136.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 272.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 272.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 245.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 163.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 163.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 96.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 81.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 204.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 272.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 272.0 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 245.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 6 | 6 | 0 | 0 | 0 |
6 | 38 | 36 | 0 | 0 | 0 |
6 | 36 | 38 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.9 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 231.4 | -217.6 | 0 | 0 | 0 |
-1.7 | -217.6 | 231.4 | 0 | 0 | 0 |
0 | 0 | 0 | 69.7 | 0 | 0 |
0 | 0 | 0 | 0 | 95.3 | 0 |
0 | 0 | 0 | 0 | 0 | 95.3 |
Shear Modulus GV12 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy9.67 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.32 | 0.00 | 0.00 |
0.00 | 5.89 | 0.00 |
0.00 | 0.00 | 5.89 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.87 | 0.00 | 0.00 |
0.00 | 9.27 | 0.00 |
0.00 | 0.00 | 9.27 |
Polycrystalline dielectric constant
εpoly∞
6.70
|
Polycrystalline dielectric constant
εpoly
10.80
|
Refractive Index n2.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl3In7Se10 (mp-675519) | 0.0834 | 0.034 | 3 |
Tl2In3Se5 (mp-685385) | 0.0670 | 0.016 | 3 |
TlInSe2 (mp-22232) | 0.0786 | 0.000 | 3 |
NaAlTe2 (mp-10163) | 0.1208 | 0.000 | 3 |
NaAlSe2 (mp-10166) | 0.0184 | 0.015 | 3 |
MnTl2SnTe4 (mp-569859) | 0.2310 | 0.000 | 4 |
Tl2CdSnTe4 (mp-570076) | 0.3004 | 0.009 | 4 |
Rb2SnHgTe4 (mp-1080691) | 0.2798 | 0.000 | 4 |
MnTl2GeTe4 (mp-638590) | 0.2885 | 0.000 | 4 |
Tl2SnHgTe4 (mp-570051) | 0.3318 | 0.012 | 4 |
TlSe (mp-1836) | 0.2369 | 0.000 | 2 |
TlS (mp-322) | 0.2781 | 0.052 | 2 |
InTe (mp-20320) | 0.2824 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv In_d Te |
Final Energy/Atom-3.2064 eV |
Corrected Energy-25.6515 eV
-25.6515 eV = -25.6515 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)