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-0.746 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.820 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 191.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 143.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 295.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 236.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 216.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 72.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 228.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 239.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 216.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 152.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 279.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 239.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 322.9 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 279.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 159.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 279.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 177.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 236.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 319.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 143.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 216.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 319.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 161.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 236.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 239.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 228.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 239.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 228.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 228.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 269.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 279.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 228.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 143.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 269.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 177.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 239.8 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 239.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 239.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 335.1 |
GaSe (mp-1943) | <1 1 1> | <0 1 0> | 239.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 287.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 161.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
5 | 6 | -1 | 0 | 0 | 0 |
6 | 28 | 11 | 0 | 0 | 0 |
-1 | 11 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
256 | -61.6 | 24.3 | 0 | 0 | 0 |
-61.6 | 54 | -16.1 | 0 | 0 | 0 |
24.3 | -16.1 | 28.3 | 0 | 0 | 0 |
0 | 0 | 0 | 249.4 | 0 | 0 |
0 | 0 | 0 | 0 | 613.6 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Shear Modulus GV7 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy6.93 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.13 | 0.00 | 0.00 |
0.00 | 4.37 | -0.00 |
0.00 | -0.00 | 3.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.06 | 0.00 | 0.00 |
0.00 | 8.69 | -0.00 |
0.00 | -0.00 | 6.02 |
Polycrystalline dielectric constant
εpoly∞
4.68
|
Polycrystalline dielectric constant
εpoly
12.59
|
Refractive Index n2.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbAuS (mp-9010) | 0.2855 | 0.000 | 3 |
CsAuSe (mp-574599) | 0.5005 | 0.000 | 3 |
RbAuSe (mp-9731) | 0.2183 | 0.000 | 3 |
KAuS (mp-7077) | 0.2679 | 0.000 | 3 |
CsAuS (mp-1077383) | 0.5330 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Au Se |
Final Energy/Atom-3.3704 eV |
Corrected Energy-20.2226 eV
-20.2226 eV = -20.2226 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)