material

ZrCoSn

ID:

mp-30563

DOI:

10.17188/1204955


Tags: Cobalt tin zirconium (1/1/1)

Material Details

Final Magnetic Moment
0.008 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
-0.481 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
8.36 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 102686 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 177.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 133.1
Cu (mp-30) <1 1 0> <1 0 0> 0.004 129.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 133.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.009 133.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.009 177.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.010 284.2
KCl (mp-23193) <1 0 0> <1 0 1> 0.017 205.3
GaN (mp-804) <1 0 0> <1 1 1> 0.019 252.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.025 232.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.027 258.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.032 129.2
SiC (mp-7631) <1 0 0> <1 1 1> 0.032 189.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.034 335.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.045 129.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.048 310.5
Te2Mo (mp-602) <1 1 0> <1 1 1> 0.052 189.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.059 180.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.061 129.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.063 310.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.067 129.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.074 361.7
C (mp-48) <0 0 1> <0 0 1> 0.081 133.1
Au (mp-81) <1 0 0> <1 1 0> 0.095 313.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.100 284.2
GaN (mp-804) <0 0 1> <1 0 0> 0.104 180.9
Ag (mp-124) <1 0 0> <1 1 0> 0.105 313.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.107 44.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.108 221.8
C (mp-66) <1 0 0> <1 0 0> 0.109 25.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.121 284.2
AlN (mp-661) <0 0 1> <1 1 0> 0.122 134.2
Al (mp-134) <1 0 0> <1 0 0> 0.122 129.2
CdS (mp-672) <1 0 0> <1 0 0> 0.134 232.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.140 51.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.151 284.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.164 313.2
Cu (mp-30) <1 0 0> <1 0 0> 0.167 25.8
GaTe (mp-542812) <0 0 1> <1 1 0> 0.172 223.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.176 77.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.179 177.4
BN (mp-984) <1 1 1> <1 0 0> 0.183 335.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.193 221.8
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.199 154.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.202 284.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.205 221.8
BN (mp-984) <1 0 1> <1 0 0> 0.212 180.9
BN (mp-984) <0 0 1> <1 0 0> 0.212 232.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.217 129.2
Ni (mp-23) <1 1 1> <1 0 0> 0.227 232.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 96 107 0 0 0
96 223 107 0 0 0
107 107 179 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.3 -3.2 0 0 0
-1.3 6.5 -3.2 0 0 0
-3.2 -3.2 9.4 0 0 0
0 0 0 11.6 0 0
0 0 0 0 11.6 0
0 0 0 0 0 15.7
Shear Modulus GV
68 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmHgPd (mp-567912) 0.0811 0.000 3
PrHgPd (mp-1078674) 0.0405 0.000 3
HfSnIr (mp-1079038) 0.0750 0.000 3
CeHgPd (mp-1079310) 0.0845 0.000 3
ZrGaPt (mp-1080495) 0.0399 0.009 3
Mg3Al9FeSi5 (mp-7062) 0.7452 0.006 4
SiPd2 (mp-697068) 0.4063 0.000 2
USe2 (mp-8591) 0.3959 0.032 2
GePd2 (mp-423) 0.2576 0.000 2
K2Re (mp-1080778) 0.4235 1.993 2
K2Tc (mp-1084834) 0.4072 1.575 2
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 Co Sn_d
Final Energy/Atom
-7.0302 eV
Corrected Energy
-63.2715 eV
Uncorrected energy = -63.2715 eV Corrected energy = -63.2715 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102686
  • 625311
Submitted by
User remarks:
  • Cobalt tin zirconium (1/1/1)

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)