Final Magnetic Moment0.405 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-1.419 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.184 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
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 MauguinIbam [72] |
Hall-I 2 2c |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.004 | 270.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.013 | 169.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.013 | 169.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 0.023 | 249.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.026 | 297.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.027 | 139.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 0.030 | 312.4 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.036 | 312.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.036 | 104.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.060 | 169.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.060 | 169.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.069 | 297.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.072 | 183.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.073 | 270.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.075 | 270.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.080 | 183.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.085 | 157.4 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.092 | 139.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.097 | 169.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.106 | 183.3 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.110 | 187.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.114 | 270.0 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.118 | 157.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.123 | 229.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.126 | 183.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.129 | 169.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.130 | 169.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.130 | 127.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.133 | 262.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.140 | 254.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 0.151 | 62.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.153 | 209.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.155 | 297.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.157 | 229.2 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 0.161 | 187.4 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 0.171 | 62.5 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 0.173 | 62.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.177 | 169.8 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.183 | 183.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.184 | 212.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.186 | 229.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.190 | 127.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.194 | 229.2 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.194 | 229.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.202 | 212.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.207 | 297.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.207 | 339.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.208 | 320.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.215 | 320.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.216 | 169.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 63 | 27 | 0 | 0 | 0 |
63 | 92 | 27 | 0 | 0 | 0 |
27 | 27 | 110 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.4 | -13.3 | -1.7 | 0 | 0 | 0 |
-13.3 | 20.4 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 38.2 | 0 | 0 |
0 | 0 | 0 | 0 | 38.2 | 0 |
0 | 0 | 0 | 0 | 0 | 53.2 |
Shear Modulus GV26 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrNd5S8 (mp-34680) | 0.7035 | 0.022 | 3 |
La5TlTe8 (mp-35907) | 0.6808 | 0.000 | 3 |
La5TlSe8 (mp-37829) | 0.6917 | 0.000 | 3 |
KCe5S8 (mp-38077) | 0.7005 | 0.037 | 3 |
Si2Ni7P5 (mp-582159) | 0.6427 | 0.047 | 3 |
Cs2Se (mp-569272) | 0.7317 | 0.075 | 2 |
PaP2 (mp-1018890) | 0.7453 | 0.290 | 2 |
Mg4Si3 (mp-1074538) | 0.7459 | 0.157 | 2 |
CeSe2 (mp-1097921) | 0.1700 | 0.184 | 2 |
CaO2 (mp-1095665) | 0.7464 | 0.354 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.7276 eV |
Corrected Energy-34.3656 eV
-34.3656 eV = -34.3656 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)