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-0.547 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. |
Density9.10 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 100.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 302.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 161.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 302.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 322.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 302.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 302.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 322.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 342.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 282.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 201.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 108.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 231.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 322.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 322.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 151.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 342.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 322.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 151.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 282.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 219.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 322.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 312.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 342.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 201.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 302.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 322.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 80.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 181.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 322.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 226.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 261.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 342.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 80.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 322.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 302.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 231.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 342.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 282.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 80.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 322.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 100.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 282.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 362.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 221.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 322.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 342.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 322.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 58 | 64 | 0 | 0 | 0 |
58 | 78 | 44 | 0 | 0 | 0 |
64 | 44 | 121 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.5 | -8.8 | -5 | 0 | 0 | 0 |
-8.8 | 21.1 | -3 | 0 | 0 | 0 |
-5 | -3 | 12 | 0 | 0 | 0 |
0 | 0 | 0 | 22.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.1 | 0 |
0 | 0 | 0 | 0 | 0 | 20.9 |
Shear Modulus GV43 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy1.26 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmSnGe (mp-1025129) | 0.4405 | 0.000 | 3 |
Hf2CuGe4 (mp-17801) | 0.4859 | 0.040 | 3 |
ErSnGe (mp-1071492) | 0.4010 | 0.000 | 3 |
HoSnGe (mp-1077485) | 0.4649 | 0.000 | 3 |
DySnGe (mp-1080405) | 0.4410 | 0.000 | 3 |
UGe2 (mp-1071400) | 0.1445 | 0.174 | 2 |
ScGe2 (mp-10212) | 0.1840 | 0.000 | 2 |
EuBi2 (mp-1077479) | 0.1757 | 0.000 | 2 |
TiSi2 (mp-1077503) | 0.1583 | 0.000 | 2 |
GdSn2 (mp-1077476) | 0.1634 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Sn_d |
Final Energy/Atom-5.6794 eV |
Corrected Energy-34.0762 eV
-34.0762 eV = -34.0762 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)