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-1.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density1.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCCl4 + CF4 |
Band Gap5.738 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 MauguinFdd2 [43] |
HallF 2 2d |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.000 | 189.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.000 | 283.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.000 | 113.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 0.001 | 255.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 0.001 | 255.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.001 | 227.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.001 | 255.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.001 | 227.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.001 | 283.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.001 | 113.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 283.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.001 | 227.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 0.002 | 255.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.002 | 227.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.002 | 227.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.002 | 283.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.003 | 189.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.003 | 113.5 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 0.003 | 255.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.003 | 56.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.004 | 283.8 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.005 | 255.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.005 | 227.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.005 | 283.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 0.005 | 255.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.006 | 170.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.006 | 178.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.006 | 227.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.006 | 340.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.006 | 178.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.007 | 340.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.007 | 255.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.007 | 283.8 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 0.007 | 204.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.007 | 56.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.008 | 85.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.008 | 283.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.008 | 56.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.009 | 85.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.009 | 189.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.009 | 170.3 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.009 | 283.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 0.009 | 102.4 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.009 | 340.6 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.010 | 170.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 0.010 | 170.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.010 | 170.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.010 | 340.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.010 | 56.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.011 | 283.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 2 | 2 | 0 | 0 | 0 |
2 | 4 | 2 | 0 | 0 | 0 |
2 | 2 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
576.9 | -192 | -158.9 | 0 | 0 | 0 |
-192 | 361.7 | -103.9 | 0 | 0 | 0 |
-158.9 | -103.9 | 397.3 | 0 | 0 | 0 |
0 | 0 | 0 | 749.8 | 0 | 0 |
0 | 0 | 0 | 0 | 828 | 0 |
0 | 0 | 0 | 0 | 0 | 861.2 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.31 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02431 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
-0.04380 | -0.04321 | -0.03322 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.06993 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.17 | 0.00 | -0.00 |
0.00 | 1.93 | 0.00 |
-0.00 | 0.00 | 1.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.67 | 0.00 | -0.00 |
0.00 | 2.44 | 0.00 |
-0.00 | 0.00 | 2.18 |
Polycrystalline dielectric constant
εpoly∞
2.02
|
Polycrystalline dielectric constant
εpoly
2.43
|
Refractive Index n1.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SiH3F (mp-28289) | 0.3913 | 0.024 | 3 |
S(ClO)2 (mp-28405) | 0.3710 | 0.000 | 3 |
CCl3F (mp-23071) | 0.4499 | 0.012 | 3 |
Cr(ClO)2 (mp-1079620) | 0.2516 | 0.173 | 3 |
VOF3 (mp-764269) | 0.4311 | 0.025 | 3 |
PHSF2 (mp-642795) | 0.5500 | 0.000 | 4 |
H10C3IN (mp-567221) | 0.5483 | 0.091 | 4 |
BH8CN (mp-567989) | 0.4711 | 0.110 | 4 |
PCl2OF (mp-557522) | 0.3246 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5063 | 0.311 | 4 |
H2C (mp-985782) | 0.3376 | 0.044 | 2 |
SiH4 (mp-23739) | 0.4724 | 0.005 | 2 |
SiCl2 (mp-29174) | 0.4262 | 0.061 | 2 |
CBr4 (mp-680422) | 0.4695 | 0.210 | 2 |
CCl4 (mp-1004532) | 0.4603 | 0.000 | 2 |
H24C8S(NO2)2 (mp-707249) | 0.6138 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6325 | 0.586 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.5702 | 0.117 | 5 |
H12C4NClO4 (mp-24767) | 0.6121 | 0.554 | 5 |
H10C3NClO4 (mp-560498) | 0.5977 | 0.586 | 5 |
BH11C4NClF4 (mp-559235) | 0.6809 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6888 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Cl F |
Final Energy/Atom-4.3167 eV |
Corrected Energy-47.4710 eV
Uncorrected energy = -43.1670 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -47.4710 eV
|
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)