material

Zr4In5Co2

ID:

mp-607475

DOI:

10.17188/1277565


Tags: Zirconium cobalt indide (4/2/5)

Material Details

Final Magnetic Moment
0.005 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-0.345 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
7.75 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
P2/m [10]
Hall
-P 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 55578 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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]
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.011 273.9
C (mp-66) <1 0 0> <0 1 0> 0.019 205.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.025 210.7
MgF2 (mp-1249) <1 1 1> <1 0 -1> 0.026 149.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.029 270.9
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.034 49.9
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.035 203.6
BN (mp-984) <0 0 1> <0 0 1> 0.043 174.7
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.044 37.4
Ni (mp-23) <1 1 1> <1 0 -1> 0.047 149.7
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.049 112.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.054 199.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.056 199.7
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.057 285.0
GaSe (mp-1943) <0 0 1> <1 0 1> 0.057 162.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.058 224.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.060 199.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.061 203.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.070 270.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.071 199.7
Al (mp-134) <1 1 1> <1 0 -1> 0.077 112.3
WSe2 (mp-1821) <1 1 0> <1 0 -1> 0.082 262.0
C (mp-48) <1 1 1> <1 0 1> 0.097 203.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.097 199.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.099 331.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.101 162.8
NdGaO3 (mp-3196) <1 0 0> <1 0 -1> 0.120 262.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.123 301.0
SiC (mp-11714) <1 0 1> <1 0 -1> 0.125 262.0
GaSe (mp-1943) <1 0 1> <0 0 1> 0.125 274.6
CaCO3 (mp-3953) <1 0 0> <1 0 -1> 0.133 262.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.135 150.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.141 150.5
Mg (mp-153) <1 1 1> <0 0 1> 0.146 149.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.152 240.8
NdGaO3 (mp-3196) <0 0 1> <1 0 -1> 0.154 187.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.159 124.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.159 199.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.164 174.7
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.167 262.0
SiC (mp-8062) <1 1 0> <0 1 1> 0.174 218.7
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.177 325.7
Ni (mp-23) <1 1 0> <0 0 1> 0.187 174.7
ZnSe (mp-1190) <1 0 0> <1 0 -1> 0.195 262.0
LiF (mp-1138) <1 0 0> <1 0 1> 0.201 203.6
TePb (mp-19717) <1 0 0> <1 0 -1> 0.208 299.4
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.212 262.0
Mg (mp-153) <1 0 0> <1 0 1> 0.216 203.6
GaAs (mp-2534) <1 0 0> <1 0 -1> 0.231 262.0
DyScO3 (mp-31120) <0 0 1> <1 0 -1> 0.234 187.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 61 54 0 -11 0
61 149 50 0 -3 0
54 50 155 0 10 0
0 0 0 60 0 -1
-11 -3 10 0 47 0
0 0 0 -1 0 59
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.3 -1.9 0 2 0
-2.3 8.3 -1.9 0 0.4 0
-1.9 -1.9 7.9 0 -2.3 0
0 0 0 16.7 0 0.3
2 0.4 -2.3 0 22.3 0
0 0 0 0.3 0 17.1
Shear Modulus GV
54 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zr_sv In_d Co
Final Energy/Atom
-5.9962 eV
Corrected Energy
-65.9580 eV
-65.9580 eV = -65.9580 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55578
Submitted by
User remarks:
  • Zirconium cobalt indide (4/2/5)

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)