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-0.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density0.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBH6N |
Band Gap6.065 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 1 0> | 76.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 105.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 132.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.2 |
Au (mp-81) | <1 1 1> | <1 0 1> | 151.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 238.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 340.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 211.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 151.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 151.1 |
Si (mp-149) | <1 1 0> | <1 0 1> | 340.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 151.1 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 340.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 340.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 340.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 324.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 1> | 151.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 132.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 151.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 188.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 340.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 151.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 185.6 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 264.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 238.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 323.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 139.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 26.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 46.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 226.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 185.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 302.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 134.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 132.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 161.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 185.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 139.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 324.9 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 75.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 113.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 80.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 215.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 113.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 113.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
13 | 5 | 8 | 0 | 0 | 0 |
5 | 5 | 5 | 0 | 0 | 0 |
8 | 5 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
212.1 | -116.1 | -125.6 | 0 | 0 | 0 |
-116.1 | 574.2 | -199.4 | 0 | 0 | 0 |
-125.6 | -199.4 | 321.1 | 0 | 0 | 0 |
0 | 0 | 0 | 248.7 | 0 | 0 |
0 | 0 | 0 | 0 | -691.3 | 0 |
0 | 0 | 0 | 0 | 0 | 153 |
Shear Modulus GV2 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy-0.23 |
Poisson's Ratio0.31 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.41389 | -0.06635 | 0.03434 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.20161 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.05960 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.42058 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.23 | 0.00 | 0.00 |
0.00 | 2.40 | 0.00 |
0.00 | 0.00 | 2.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.56 | 0.00 | 0.00 |
0.00 | 7.86 | 0.00 |
0.00 | 0.00 | 5.15 |
Polycrystalline dielectric constant
εpoly∞
2.30
|
Polycrystalline dielectric constant
εpoly
5.19
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si(H3C)4 (mp-978526) | 0.3688 | 0.039 | 3 |
CIF3 (mp-556845) | 0.4457 | 0.163 | 3 |
BH6N (mp-675418) | 0.4133 | 0.012 | 3 |
PCF3 (mp-556383) | 0.4383 | 0.597 | 3 |
Si3PH9 (mp-28842) | 0.4273 | 0.003 | 3 |
BPH9C2 (mp-758984) | 0.4586 | 0.071 | 4 |
H10C3IN (mp-567221) | 0.4860 | 0.091 | 4 |
BH3NF4 (mp-697120) | 0.4775 | 0.047 | 4 |
SiH9C4F3 (mp-23750) | 0.4657 | 0.295 | 4 |
H6CNCl (mp-1096989) | 0.4119 | 0.065 | 4 |
H34C19 (mp-866659) | 0.5991 | 0.060 | 2 |
H34C19 (mp-30168) | 0.6101 | 0.055 | 2 |
VCl4 (mp-570763) | 0.7124 | 0.004 | 2 |
RbCS(OF)3 (mp-6858) | 0.5790 | 0.114 | 5 |
HgH3CSO3 (mp-738615) | 0.5237 | 0.230 | 5 |
H12C4INO3 (mp-554527) | 0.5658 | 0.381 | 5 |
H3CSClO (mp-644221) | 0.5525 | 0.246 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.5692 | 0.117 | 5 |
BH11C4NClF4 (mp-559235) | 0.6751 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6291 | 0.111 | 6 |
H3CSN(ClO)2 (mp-558736) | 0.4982 | 0.455 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.6039 | 0.018 | 6 |
AlSiH9C3Cl2O (mp-24308) | 0.6771 | 0.000 | 6 |
SiPH18C6INCl (mp-738707) | 0.7168 | 0.083 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H N |
Final Energy/Atom-4.7020 eV |
Corrected Energy-75.2315 eV
-75.2315 eV = -75.2315 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)