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-1.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgSe |
Band Gap2.579 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 15.7 |
C (mp-48) | <1 0 0> | <1 0 1> | 232.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 297.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 205.0 |
C (mp-48) | <1 1 1> | <1 0 1> | 33.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 188.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 146.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 205.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 235.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 365.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 299.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 322.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 232.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 250.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 101.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.7 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 212.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 253.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 166.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 232.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 263.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 322.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 265.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 322.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 232.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 232.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 212.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 166.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 250.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 87.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 265.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 235.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 266.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 199.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 15 | 15 | 0 | 0 | 0 |
15 | 62 | 15 | 0 | 0 | 0 |
15 | 15 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.8 | -3.4 | -3.5 | 0 | 0 | 0 |
-3.4 | 17.8 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 17.8 | 0 | 0 | 0 |
0 | 0 | 0 | 61.2 | 0 | 0 |
0 | 0 | 0 | 0 | 61.2 | 0 |
0 | 0 | 0 | 0 | 0 | 42.4 |
Shear Modulus GV21 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13777 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.13773 | 0.00000 | 0.00000 |
-0.16813 | -0.16808 | 0.39822 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.46379 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.62 | -0.00 | 0.00 |
-0.00 | 4.62 | 0.00 |
0.00 | 0.00 | 4.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.16 | -0.00 | 0.00 |
-0.00 | 7.15 | 0.00 |
0.00 | 0.00 | 7.68 |
Polycrystalline dielectric constant
εpoly∞
4.66
|
Polycrystalline dielectric constant
εpoly
7.33
|
Refractive Index n2.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0560 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1001 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.0979 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0506 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1268 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2711 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.3042 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1858 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2660 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2948 | 0.025 | 4 |
YbF (mp-981262) | 0.0227 | 0.344 | 2 |
MgCd (mp-1039121) | 0.0289 | 0.561 | 2 |
CdS (mp-672) | 0.0291 | 0.000 | 2 |
SmSe (mp-10643) | 0.0316 | 0.536 | 2 |
BeO (mp-2542) | 0.0089 | 0.000 | 2 |
Ge (mp-1007760) | 0.0820 | 0.121 | 1 |
Si (mp-165) | 0.0894 | 0.011 | 1 |
C (mp-611426) | 0.2615 | 0.146 | 1 |
C (mp-47) | 0.0967 | 0.162 | 1 |
Ge (mp-1091415) | 0.2696 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Se |
Final Energy/Atom-3.7541 eV |
Corrected Energy-15.0165 eV
-15.0165 eV = -15.0165 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)