Final Magnetic Moment4.064 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.412 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. |
Density6.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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) | <0 0 1> | <1 1 0> | 253.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 72.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 317.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 127.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 219.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 169.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 108.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 170.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 289.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 170.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 169.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 122.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 169.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 148.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 194.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 68.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 108.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 107.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 297.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 239.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 102.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 348.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 181.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 219.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 102.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 136.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 317.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 217.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 219.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 191.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 170.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 212.3 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 233.5 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 233.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 122.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 170.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 122.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 241.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 194.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 169.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 36.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 144.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 195.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
310 | 124 | 141 | 0 | 0 | 0 |
124 | 321 | 149 | 0 | 0 | 0 |
141 | 149 | 327 | 0 | 0 | 0 |
0 | 0 | 0 | 112 | 0 | 0 |
0 | 0 | 0 | 0 | 120 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1 | -1.4 | 0 | 0 | 0 |
-1 | 4.2 | -1.5 | 0 | 0 | 0 |
-1.4 | -1.5 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.3 | 0 |
0 | 0 | 0 | 0 | 0 | 11.4 |
Shear Modulus GV100 GPa |
Bulk Modulus KV198 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR198 GPa |
Shear Modulus GVRH99 GPa |
Bulk Modulus KVRH198 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCa2I6 (mp-752695) | 0.1910 | 0.047 | 3 |
Sr2CaI6 (mp-754710) | 0.1711 | 0.041 | 3 |
SrCa2I6 (mp-754517) | 0.1200 | 0.033 | 3 |
BaSr2I6 (mp-754212) | 0.1368 | 0.014 | 3 |
SrCaI4 (mp-754885) | 0.1713 | 0.046 | 3 |
LiGaPdF6 (mp-9245) | 0.3995 | 0.076 | 4 |
LiV2OF5 (mp-765048) | 0.4159 | 0.176 | 4 |
LiV2OF5 (mp-765917) | 0.4417 | 0.211 | 4 |
LiMnFeF6 (mp-566418) | 0.3995 | 0.000 | 4 |
LiTiMnF6 (mp-556715) | 0.3726 | 0.027 | 4 |
Fe2N (mp-684744) | 0.1267 | 0.150 | 2 |
Fe2N (mp-21476) | 0.1423 | 0.055 | 2 |
W2C (mp-567397) | 0.1593 | 0.083 | 2 |
Mo2C (mp-1552) | 0.1321 | 0.000 | 2 |
W2C (mp-2034) | 0.1312 | 0.065 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6474 | 0.058 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7414 | 0.081 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv N |
Final Energy/Atom-9.1703 eV |
Corrected Energy-111.4877 eV
Uncorrected energy = -110.0437 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -111.4877 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)