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-0.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density7.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Se |
Band Gap0.322 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.000 | 182.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.001 | 57.6 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.002 | 182.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.003 | 218.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.004 | 328.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.005 | 328.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.005 | 73.0 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.005 | 218.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.006 | 291.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.006 | 272.8 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.007 | 172.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.008 | 272.8 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.009 | 109.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.010 | 272.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.011 | 272.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.011 | 230.5 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.011 | 328.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.012 | 230.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.012 | 69.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.013 | 272.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.014 | 152.9 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.014 | 172.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.014 | 134.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.015 | 172.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.016 | 182.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.017 | 272.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.019 | 276.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.019 | 103.7 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.021 | 218.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.022 | 276.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.022 | 230.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.027 | 229.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.027 | 328.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.027 | 172.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.028 | 172.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.029 | 201.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.030 | 230.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.033 | 305.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.034 | 109.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.036 | 115.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.037 | 68.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.039 | 276.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.040 | 242.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.041 | 242.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.041 | 204.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.042 | 172.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.042 | 201.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.044 | 328.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.044 | 268.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.048 | 276.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
46 | 12 | 36 | 0 | 0 | 0 |
12 | 17 | 22 | 0 | 0 | 0 |
36 | 22 | 78 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.4 | -7.1 | -14.5 | 0 | 0 | 0 |
-7.1 | 96.5 | -23.5 | 0 | 0 | 0 |
-14.5 | -23.5 | 26.1 | 0 | 0 | 0 |
0 | 0 | 0 | 114.6 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59.9 |
Shear Modulus GV13 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy2.75 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00753 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.11004 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02002 |
Piezoelectric Modulus ‖eij‖max0.11004 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.68 | 0.00 | 0.00 |
0.00 | 11.35 | 0.00 |
0.00 | 0.00 | 15.58 |
Dielectric Tensor εij (total) |
||
---|---|---|
38.39 | 0.00 | 0.00 |
0.00 | 25.81 | 0.00 |
0.00 | 0.00 | 20.08 |
Polycrystalline dielectric constant
εpoly∞
14.53
|
Polycrystalline dielectric constant
εpoly
28.09
|
Refractive Index n3.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2SnSb4 (mp-675535) | 0.6776 | 0.233 | 3 |
Si2Ni5P3 (mp-649521) | 0.6502 | 0.051 | 3 |
YMg6C (mp-1022684) | 0.6684 | 0.488 | 3 |
KMg6Ni (mp-1022109) | 0.6666 | 0.280 | 3 |
KSr2Cd2Sb3 (mp-866639) | 0.7279 | 0.000 | 4 |
LiAs (mp-7943) | 0.5150 | 0.000 | 2 |
NaSb (mp-7944) | 0.5239 | 0.000 | 2 |
LiP (mp-9588) | 0.5729 | 0.000 | 2 |
MgSi (mp-1073862) | 0.5828 | 0.133 | 2 |
Sr2Sb3 (mp-16897) | 0.5451 | 0.000 | 2 |
U (mp-1077335) | 0.7024 | 0.282 | 1 |
Explore more synthesis descriptions for materials of composition Ag2Se.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Se |
Final Energy/Atom-3.1158 eV |
Corrected Energy-37.3900 eV
-37.3900 eV = -37.3900 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)