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-0.909 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.703 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 227.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 241.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 143.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 143.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 191.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 113.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 113.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 256.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 227.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 161.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 28.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 143.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 201.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 201.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 161.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 316.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 56.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 241.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 113.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 161.1 |
NaCl (mp-22862) | <1 0 0> | <1 1 1> | 256.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 80.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 1> | 256.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 201.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 143.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 201.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 143.8 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 191.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 316.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 227.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 28.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 191.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 256.5 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 80.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 255.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 86.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 161.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 284.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 341.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 85.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 319.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 80.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 256.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 59 | 60 | 0 | 0 | 0 |
59 | 104 | 60 | 0 | 0 | 0 |
60 | 60 | 105 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.4 | -5.8 | -6.1 | 0 | 0 | 0 |
-5.8 | 16.4 | -6.1 | 0 | 0 | 0 |
-6.1 | -6.1 | 16.4 | 0 | 0 | 0 |
0 | 0 | 0 | 20.4 | 0 | 0 |
0 | 0 | 0 | 0 | 20.4 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV38 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR75 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.02923 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02923 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.06060 |
Piezoelectric Modulus ‖eij‖max0.06060 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.65 | 0.00 | 0.00 |
0.00 | 8.65 | -0.00 |
0.00 | -0.00 | 8.64 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.05 | 0.00 | 0.00 |
0.00 | 11.05 | 0.00 |
0.00 | 0.00 | 11.83 |
Polycrystalline dielectric constant
εpoly∞
8.65
|
Polycrystalline dielectric constant
εpoly
11.31
|
Refractive Index n2.94 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.426 | 19.205 | 4.201 | 7.195 | |||
pack_evans_james | -4.426 | 19.207 | 0.465 | 3.733 | |||
vinet | -4.427 | 19.189 | 4.289 | 5.748 | |||
tait | -4.426 | 19.190 | 0.470 | 5.895 | |||
birch_euler | -4.426 | 19.201 | 0.527 | 0.758 | |||
pourier_tarantola | -4.428 | 19.181 | 0.082 | 2.822 | |||
birch_lagrange | -4.433 | 19.187 | 0.308 | 6.427 | |||
murnaghan | -4.425 | 19.230 | 0.453 | 3.569 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnGeAs2 (mp-4008) | 0.0074 | 0.000 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0185 | 0.115 | 3 |
MgSnP2 (mp-1009083) | 0.0177 | 0.006 | 3 |
CdSnSb2 (mp-10063) | 0.0104 | 0.000 | 3 |
AlCuSe2 (mp-8016) | 0.0089 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0200 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0331 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0417 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0120 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0794 | 0.035 | 4 |
ZrO (mp-33088) | 0.0192 | 0.424 | 2 |
CoO (mp-557513) | 0.0192 | 0.000 | 2 |
ZnNi (mp-567903) | 0.0192 | 1.083 | 2 |
CuS (mp-760381) | 0.0179 | 0.013 | 2 |
CoO (mp-24864) | 0.0192 | 0.000 | 2 |
Si (mp-149) | 0.0192 | 0.000 | 1 |
Sn (mp-117) | 0.0192 | 0.000 | 1 |
C (mp-66) | 0.0192 | 0.136 | 1 |
Ge (mp-32) | 0.0192 | 0.000 | 1 |
Se (mp-12771) | 0.0192 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Cu_pv S |
Final Energy/Atom-4.4273 eV |
Corrected Energy-37.4304 eV
Uncorrected energy = -35.4184 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -37.4304 eV
|
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)