material

ZrIn2

ID:

mp-20800

DOI:

10.17188/1196006


Tags: Zirconium indium (1/2)

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
-0.291 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
7.83 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 39.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.000 157.9
InP (mp-20351) <1 0 0> <0 0 1> 0.001 177.6
Ni (mp-23) <1 0 0> <0 0 1> 0.003 98.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.006 256.5
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.008 138.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.024 296.0
Si (mp-149) <1 1 0> <0 0 1> 0.024 296.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.032 315.8
Cu (mp-30) <1 1 1> <0 0 1> 0.038 157.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.039 177.6
Au (mp-81) <1 0 0> <0 0 1> 0.045 157.9
Cu (mp-30) <1 1 0> <0 0 1> 0.054 276.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.057 177.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.058 138.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.067 256.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.073 177.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.080 276.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.091 315.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.110 276.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.115 375.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.117 276.3
Ag (mp-124) <1 0 0> <0 0 1> 0.120 157.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.140 276.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.142 315.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.143 256.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.144 78.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.145 177.6
AlN (mp-661) <1 0 1> <0 0 1> 0.146 217.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.150 177.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.152 157.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.159 296.0
AlN (mp-661) <1 1 0> <0 0 1> 0.203 296.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.213 39.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.229 157.9
C (mp-48) <0 0 1> <0 0 1> 0.230 197.3
Mg (mp-153) <1 0 0> <0 0 1> 0.232 98.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.237 296.0
Mg (mp-153) <0 0 1> <0 0 1> 0.239 138.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.249 138.1
C (mp-66) <1 1 1> <0 0 1> 0.263 157.9
AlN (mp-661) <0 0 1> <0 0 1> 0.268 138.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.272 315.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.277 39.5
AlN (mp-661) <1 0 0> <0 0 1> 0.278 217.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.284 59.2
C (mp-66) <1 1 0> <0 0 1> 0.285 276.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.292 157.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.299 236.8
CdS (mp-672) <0 0 1> <0 0 1> 0.299 315.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 65 55 0 -0 0
65 130 55 0 -0 0
55 55 139 0 -0 0
0 0 0 47 0 -0
-0 -0 -0 0 47 0
0 0 0 -0 0 57
Compliance Tensor Sij (10-12Pa-1)
11 -4.4 -2.6 0 0 0
-4.4 11 -2.6 0 0 0
-2.6 -2.6 9.2 0 0 0
0 0 0 21.4 0 0
0 0 0 0 21.4 0
0 0 0 0 0 17.4
Shear Modulus GV
45 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Zr_sv In_d
Final Energy/Atom
-4.9550 eV
Corrected Energy
-59.4602 eV
-59.4602 eV = -59.4602 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 410968

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)