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-0.156 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.224 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 258.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 294.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 254.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 107.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 127.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 86.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 190.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 172.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 213.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 254.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 172.1 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 213.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 258.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 86.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 317.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 190.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 220.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 190.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 224.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 294.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 190.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.6 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 254.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 293.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 213.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 258.2 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 294.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 293.6 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 172.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 299.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 317.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 190.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 317.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 213.9 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 172.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 209.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 220.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 254.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 209.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 190.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 254.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 293.6 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 258.2 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 294.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 220.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
84 | 40 | 35 | 0 | 0 | 0 |
40 | 92 | 18 | 0 | 0 | 0 |
35 | 18 | 101 | 0 | -0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | -0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.9 | -6.4 | -4.7 | 0 | -0.2 | 0 |
-6.4 | 13.8 | -0.2 | 0 | 0 | 0 |
-4.7 | -0.2 | 11.6 | 0 | 0.1 | 0 |
0 | 0 | 0 | 49.6 | 0 | -0.1 |
-0.2 | 0 | 0.1 | 0 | 28.6 | 0 |
0 | 0 | 0 | -0.1 | 0 | 27.4 |
Shear Modulus GV31 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.35 | 0.00 | 0.03 |
0.00 | 12.11 | 0.00 |
0.03 | 0.00 | 14.94 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.10 | 0.00 | -0.00 |
0.00 | 13.87 | 0.00 |
-0.00 | 0.00 | 16.56 |
Polycrystalline dielectric constant
εpoly∞
13.46
|
Polycrystalline dielectric constant
εpoly
15.18
|
Refractive Index n3.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InAgTe2 (mp-675371) | 0.1917 | 0.276 | 3 |
Ag3AsS4 (mp-9538) | 0.3470 | 0.000 | 3 |
GaAgS2 (mp-556916) | 0.3532 | 0.003 | 3 |
CuAsSe (mp-574367) | 0.3351 | 0.005 | 3 |
Zn2ReN3 (mp-1029257) | 0.2725 | 0.000 | 3 |
CdAg2GeS4 (mp-554105) | 0.3706 | 0.003 | 4 |
Cu2HgGeS4 (mp-557574) | 0.4124 | 0.004 | 4 |
Na2CdSnS4 (mp-561075) | 0.4345 | 0.000 | 4 |
MnCu2SiS4 (mp-12023) | 0.3936 | 0.000 | 4 |
CdCu2GeS4 (mp-13982) | 0.4481 | 0.000 | 4 |
ZnP2 (mp-2782) | 0.3936 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.1747 | 0.190 | 2 |
ZnP2 (mp-11025) | 0.3935 | 0.000 | 2 |
CdP2 (mp-402) | 0.4780 | 0.001 | 2 |
ZnP2 (mp-1392) | 0.2114 | 0.004 | 2 |
Si (mp-971662) | 0.5578 | 0.064 | 1 |
Si (mp-1079297) | 0.3746 | 0.074 | 1 |
C (mp-1078845) | 0.4055 | 0.266 | 1 |
C (mp-1080826) | 0.3954 | 0.299 | 1 |
Si (mp-1095269) | 0.3556 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn As |
Final Energy/Atom-3.6823 eV |
Corrected Energy-88.3757 eV
-88.3757 eV = -88.3757 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)