material

Zr3In

ID:

mp-20695

DOI:

10.17188/1195850


Tags: Indium zirconium (1/3)

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
-0.256 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
7.18 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 180.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 80.2
Al (mp-134) <1 1 0> <1 1 0> 0.028 255.3
Si (mp-149) <1 1 0> <1 1 0> 0.029 85.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.033 85.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.042 85.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.044 139.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.045 300.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.046 255.3
Mg (mp-153) <1 1 0> <1 1 1> 0.046 173.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.050 85.1
Mg (mp-153) <1 0 0> <1 0 0> 0.057 100.3
WS2 (mp-224) <1 1 0> <1 1 1> 0.063 312.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.064 255.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.068 160.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.072 180.5
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.079 226.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.080 255.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.090 180.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.091 300.8
Te2W (mp-22693) <1 0 1> <1 1 0> 0.097 198.5
Mg (mp-153) <0 0 1> <1 1 1> 0.098 34.7
InP (mp-20351) <1 1 1> <1 1 1> 0.101 243.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.106 85.1
Mg (mp-153) <1 1 1> <1 1 1> 0.115 243.2
Cu (mp-30) <1 1 1> <1 1 0> 0.118 113.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.120 80.2
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.122 140.4
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.123 173.7
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.133 226.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.134 255.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.146 139.0
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.153 139.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.157 104.2
LaF3 (mp-905) <1 1 0> <1 1 1> 0.158 277.9
AlN (mp-661) <1 1 0> <1 0 0> 0.173 300.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.186 260.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.189 40.1
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.190 113.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.193 34.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.194 34.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.198 300.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.199 160.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.200 260.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.203 243.2
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.203 173.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.203 320.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.205 56.7
AlN (mp-661) <1 0 0> <1 0 0> 0.209 220.6
Al (mp-134) <1 0 0> <1 0 0> 0.209 80.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 76 76 0 0 0
76 139 76 0 0 0
76 76 139 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
11.7 -4.1 -4.1 0 0 0
-4.1 11.7 -4.1 0 0 0
-4.1 -4.1 11.7 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 14.4
Shear Modulus GV
54 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv In_d
Final Energy/Atom
-7.3478 eV
Corrected Energy
-29.3913 eV
-29.3913 eV = -29.3913 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 59577
  • 640717

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)