material

Zr2InCo2

ID:

mp-22150

DOI:

10.17188/1197379


Tags: Cobalt indium zirconium (2/1/2) Zirconium cobalt indium (2/2/1)

Material Details

Final Magnetic Moment
-0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.346 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
8.00 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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 260.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.002 52.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.004 208.7
Cu (mp-30) <1 0 0> <0 0 1> 0.006 52.2
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.007 229.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.013 119.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.015 236.1
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.023 269.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.023 143.1
BN (mp-984) <0 0 1> <1 0 0> 0.027 190.8
WS2 (mp-224) <1 0 1> <1 0 1> 0.031 229.5
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.031 229.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.033 260.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.038 214.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.041 333.9
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.043 229.5
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.054 71.6
LiF (mp-1138) <1 0 0> <1 1 1> 0.055 248.5
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.067 101.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.070 190.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.072 168.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.076 214.7
Cu (mp-30) <1 1 0> <1 1 1> 0.083 186.4
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.090 186.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.092 286.2
AlN (mp-661) <0 0 1> <1 0 1> 0.095 286.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.095 71.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.100 260.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.103 262.4
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.107 168.7
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.114 229.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.116 208.7
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.120 303.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.125 337.3
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.127 172.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.130 286.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.139 229.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.143 167.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.155 260.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.156 167.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.157 310.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.168 71.6
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.199 168.7
NaCl (mp-22862) <1 1 0> <1 0 1> 0.202 229.5
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.202 62.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.204 260.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.206 101.2
Al (mp-134) <1 0 0> <0 0 1> 0.207 208.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.208 262.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.212 104.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 107 107 0 0 0
107 190 103 0 0 0
107 103 190 0 0 0
0 0 0 62 0 0
0 0 0 0 63 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
9.8 -3.6 -3.6 0 0 0
-3.6 8.7 -2.7 0 0 0
-3.6 -2.7 8.7 0 0 0
0 0 0 16.1 0 0
0 0 0 0 15.9 0
0 0 0 0 0 15.9
Shear Modulus GV
54 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Co Zr_sv In_d
Final Energy/Atom
-7.1537 eV
Corrected Energy
-71.5374 eV
-71.5374 eV = -71.5374 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 107331
  • 404847

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)