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-0.992 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density7.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmCuPbSe3 |
Band Gap1.152 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 298.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 278.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 213.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 139.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 275.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 275.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 341.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 298.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 278.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 139.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 298.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 170.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 170.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 128.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 69.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 256.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 170.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 275.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 298.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 341.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 278.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 208.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 278.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 165.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 208.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 139.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 69.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 298.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 85.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 208.9 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 128.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 213.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 213.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 298.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 213.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 278.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 220.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 139.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 149.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 330.1 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 298.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 275.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 149.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 128.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 69.6 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00650 | 0.00000 | -0.38420 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 1.09929 | 0.00000 | 0.00000 |
0.57419 | 0.99920 | -0.23581 | 0.00000 | -0.00161 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.17631 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
11.35 | -0.00 | -0.10 |
-0.00 | 12.36 | -0.00 |
-0.10 | -0.00 | 11.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
37.24 | -0.00 | -0.32 |
-0.00 | 114.41 | -0.00 |
-0.32 | -0.00 | 63.32 |
Polycrystalline dielectric constant
εpoly∞
11.59
|
Polycrystalline dielectric constant
εpoly
71.66
|
Refractive Index n3.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na4Si2Te5 (mp-569337) | 0.6803 | 0.000 | 3 |
Na4Ge2Te5 (mp-568060) | 0.6690 | 0.021 | 3 |
Li3VS4 (mp-768440) | 0.6569 | 0.066 | 3 |
Na4Ge2Te5 (mp-28107) | 0.5844 | 0.000 | 3 |
Na3(Mn2Te3)2 (mp-29770) | 0.6909 | 0.009 | 3 |
TmCuPbSe3 (mp-640324) | 0.2766 | 0.000 | 4 |
LuCuPbSe3 (mp-865492) | 0.1069 | 0.002 | 4 |
YCuPbS3 (mp-865203) | 0.2441 | 0.000 | 4 |
YCuPbS3 (mp-542802) | 0.1502 | 0.000 | 4 |
LuCuPbSe3 (mp-583052) | 0.1188 | 0.000 | 4 |
Tl4S3 (mp-2753) | 0.7085 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Cu_pv Pb_d Se |
Final Energy/Atom-4.7876 eV |
Corrected Energy-57.4509 eV
-57.4509 eV = -57.4509 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)