material

ZrIn3

ID:

mp-570578

DOI:

10.17188/1275796


Tags: Indium zirconium (3/1) - HT

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
Non-magnetic
Formation Energy / Atom
-0.233 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
7.87 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
I4/mmm [139]
Hall
-I 4 2
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]
C (mp-66) <1 0 0> <0 0 1> 0.000 166.2
Ge (mp-32) <1 0 0> <0 0 1> 0.000 166.2
GaTe (mp-542812) <0 1 0> <1 1 1> 0.009 189.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.014 299.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.017 166.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.022 276.9
Al (mp-134) <1 0 0> <0 0 1> 0.024 147.7
BN (mp-984) <1 0 0> <1 0 0> 0.031 213.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.041 166.2
C (mp-48) <1 1 0> <0 0 1> 0.050 166.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.066 313.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.067 350.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.068 350.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.068 147.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.069 189.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.080 139.7
Ni (mp-23) <1 1 1> <0 0 1> 0.094 147.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.098 147.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.098 332.3
Si (mp-149) <1 0 0> <0 0 1> 0.105 147.7
BN (mp-984) <1 1 1> <0 0 1> 0.106 203.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.117 276.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.119 342.1
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.125 213.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.125 313.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.125 213.8
CdSe (mp-2691) <1 1 0> <1 0 1> 0.126 326.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.127 189.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.133 73.9
GaSb (mp-1156) <1 1 0> <1 0 1> 0.139 326.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.139 189.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.145 213.8
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.148 139.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.150 221.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.157 232.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.163 166.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.163 326.1
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.167 213.8
AlN (mp-661) <1 1 0> <1 0 0> 0.171 213.8
CdS (mp-672) <1 1 0> <1 0 0> 0.176 299.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.176 147.7
Mg (mp-153) <1 0 0> <1 1 0> 0.185 181.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.185 221.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.187 299.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.188 232.9
CdS (mp-672) <1 1 1> <1 0 0> 0.192 256.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.204 276.9
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.212 276.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.229 313.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.237 295.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 67 36 0 0 0
67 124 36 -0 0 0
36 36 129 0 0 0
0 -0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
11.8 -5.9 -1.6 0 0 0
-5.9 11.8 -1.6 0 0 0
-1.6 -1.6 8.7 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 12.7
Shear Modulus GV
51 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Zr_sv In_d
Final Energy/Atom
-4.4112 eV
Corrected Energy
-17.6449 eV
-17.6449 eV = -17.6449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59578

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)