material

Zr2CoTc

ID:

mp-864896

DOI:

10.17188/1310208


Material Details

Final Magnetic Moment
0.256 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.360 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
8.16 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 0 0> <1 0 0> 0.000 212.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 212.1
Cu (mp-30) <1 1 1> <1 1 1> 0.005 293.9
Cu (mp-30) <1 0 0> <1 0 0> 0.005 169.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.011 220.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.017 212.1
BN (mp-984) <1 0 1> <1 1 1> 0.023 220.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.059 293.9
CdS (mp-672) <0 0 1> <1 1 1> 0.083 293.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.120 220.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.125 293.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.125 293.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.127 293.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.127 220.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.154 296.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.173 299.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.177 299.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.190 339.3
Ni (mp-23) <1 0 0> <1 0 0> 0.190 212.1
GaN (mp-804) <0 0 1> <1 1 0> 0.204 179.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.220 212.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.223 339.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.229 146.9
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.237 299.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.239 299.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.249 239.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.262 212.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.263 293.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.271 73.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.274 60.0
C (mp-66) <1 1 0> <1 0 0> 0.274 339.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.285 42.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.303 293.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.306 239.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.308 84.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.316 239.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.319 169.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.334 220.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.337 120.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.338 179.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.346 212.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.368 339.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.369 179.9
AlN (mp-661) <1 0 1> <1 1 0> 0.375 179.9
CdS (mp-672) <1 1 1> <1 0 0> 0.380 212.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.425 146.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.429 239.9
Ag (mp-124) <1 0 0> <1 0 0> 0.430 84.8
C (mp-66) <1 1 1> <1 1 1> 0.433 293.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.433 42.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
283 105 105 -0 0 -0
105 283 105 -0 -0 0
105 105 283 0 -0 -0
-0 -0 0 59 0 0
0 -0 -0 0 59 0
-0 0 -0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.2 -1.2 0 0 0
-1.2 4.4 -1.2 0 0 0
-1.2 -1.2 4.4 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 17.1
Shear Modulus GV
71 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Co Tc_pv
Final Energy/Atom
-9.0012 eV
Corrected Energy
-36.0049 eV
-36.0049 eV = -36.0049 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)