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 OrderingAFM |
Formation Energy / Atom-1.783 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.986 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 MauguinI42m [121] |
HallI 4 2 |
Point Group2 |
Crystal Systemtetragonal |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 347.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 330.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 327.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 316.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 173.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 130.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 187.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 233.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 255.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 280.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 347.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 347.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 198.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 198.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.1 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 237.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 233.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 255.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 233.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 140.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 319.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 173.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 280.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 217.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 255.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 327.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 330.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 237.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 158.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 217.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 132.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 330.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 132.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 280.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 255.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 264.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 233.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 327.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 233.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 316.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 327.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 16 | 21 | 0 | 0 | 0 |
16 | 82 | 21 | 0 | 0 | 0 |
21 | 21 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | -2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.5 | -0.7 | -8.5 | 0 | 0 | 0 |
-0.7 | 14.5 | -8.5 | 0 | 0 | 0 |
-8.5 | -8.5 | 39.6 | 0 | 0 | 0 |
0 | 0 | 0 | 129.1 | 0 | 0 |
0 | 0 | 0 | 0 | 129.1 | 0 |
0 | 0 | 0 | 0 | 0 | -547.6 |
Shear Modulus GV12 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR-29 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH-8 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy-6.94 |
Poisson's Ratio0.64 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.22206 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.22206 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.90686 |
Piezoelectric Modulus ‖eij‖max0.90686 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.87 | 0.00 | 0.00 |
0.00 | 2.87 | 0.00 |
0.00 | 0.00 | 2.80 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.52 | 0.00 | 0.00 |
0.00 | 5.52 | 0.00 |
0.00 | 0.00 | 16.54 |
Polycrystalline dielectric constant
εpoly∞
2.85
|
Polycrystalline dielectric constant
εpoly
9.19
|
Refractive Index n1.69 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag2SO4 (mp-5625) | 0.6234 | 0.000 | 3 |
PPbSe3 (mp-20316) | 0.6298 | 0.000 | 3 |
K3CrO4 (mp-19414) | 0.6178 | 0.014 | 3 |
K3CrO4 (mp-774234) | 0.6199 | 0.014 | 3 |
CsBO6 (mp-1087531) | 0.6069 | 0.831 | 3 |
Sr2CrClO4 (mp-693892) | 0.5379 | 0.000 | 4 |
Sr2VClO4 (mp-616850) | 0.5147 | 0.000 | 4 |
Ca2VClO4 (mp-566768) | 0.5120 | 0.000 | 4 |
Ca2AsClO4 (mp-560595) | 0.5386 | 0.000 | 4 |
LiSiBiO4 (mp-772109) | 0.5497 | 0.050 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: K_sv Mn_pv O |
Final Energy/Atom-5.2569 eV |
Corrected Energy-185.8854 eV
Uncorrected energy = -168.2214 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -185.8854 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)