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-0.845 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. |
Density4.87 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.001 | 132.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.003 | 132.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.007 | 161.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.007 | 117.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.008 | 266.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.008 | 163.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.011 | 215.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.013 | 266.5 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.021 | 223.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.031 | 132.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.035 | 53.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.039 | 161.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.041 | 73.3 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.046 | 278.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.048 | 323.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.053 | 161.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.060 | 114.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.062 | 114.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.062 | 204.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.063 | 323.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.064 | 228.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.065 | 215.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.067 | 308.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.071 | 53.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.074 | 322.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.074 | 337.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.075 | 220.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.077 | 163.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.079 | 163.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.080 | 163.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.084 | 215.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.086 | 132.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.087 | 304.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.092 | 215.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.095 | 293.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.100 | 278.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.103 | 132.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.105 | 132.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.107 | 122.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.110 | 223.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.111 | 114.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.111 | 146.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.113 | 73.3 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.113 | 81.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.114 | 152.3 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.120 | 163.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.121 | 234.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.122 | 122.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.123 | 14.7 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.124 | 204.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
277 | 73 | 44 | 0 | 0 | 0 |
73 | 277 | 44 | 0 | 0 | 0 |
44 | 44 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 120 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -0.8 | -1.8 | 0 | 0 | 0 |
-0.8 | 4.1 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 14.7 | 0 | 0 | 0 |
0 | 0 | 0 | 12.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 8.4 |
Shear Modulus GV87 GPa |
Bulk Modulus KV106 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy1.59 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pr(CoP)2 (mp-675629) | 0.1210 | 0.000 | 3 |
Eu(POs)2 (mp-20802) | 0.1467 | 0.000 | 3 |
La(CoSi)2 (mp-5526) | 0.1101 | 0.000 | 3 |
Pr(CoAs)2 (mp-571008) | 0.1195 | 0.000 | 3 |
Ca(FeAs)2 (mp-1068300) | 0.1304 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.4709 | 0.000 | 4 |
SrIn4 (mp-22466) | 0.5195 | 0.010 | 2 |
SrAl4 (mp-2775) | 0.4891 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.4942 | 0.000 | 2 |
CaAl4 (mp-1749) | 0.5197 | 0.002 | 2 |
RbIn4 (mp-21477) | 0.5152 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Fe_pv P |
Final Energy/Atom-6.7983 eV |
Corrected Energy-33.9917 eV
Uncorrected energy = -33.9917 eV
Corrected energy = -33.9917 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)