material

AuI

ID:

mp-27725

DOI:

10.17188/1201918

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Gold iodide High pressure experimental phase

Material Details

Final Magnetic Moment
-0.017 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
-0.076 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
6.76 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.085 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
P42/ncm [138]
Hall
P 4n 2ab 1n
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 318.1
WS2 (mp-224) <0 0 1> <0 0 1> 106.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 106.0
BN (mp-984) <0 0 1> <0 0 1> 190.9
Mg (mp-153) <0 0 1> <0 0 1> 106.0
GaSe (mp-1943) <0 0 1> <0 0 1> 63.6
MoS2 (mp-1434) <1 0 1> <0 0 1> 275.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 275.7
GaN (mp-804) <0 0 1> <0 0 1> 106.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 275.7
ZnO (mp-2133) <1 0 0> <0 0 1> 106.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 254.5
Si (mp-149) <1 1 1> <0 0 1> 254.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 148.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 296.9
MoS2 (mp-1434) <1 0 0> <0 0 1> 275.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 275.7
C (mp-48) <1 0 0> <0 0 1> 233.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 106.0
InAs (mp-20305) <1 0 0> <0 0 1> 190.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 190.9
YAlO3 (mp-3792) <0 1 1> <1 0 1> 144.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 148.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 138.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 275.7
ZnO (mp-2133) <0 0 1> <0 0 1> 148.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 97.8
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 97.8
GaP (mp-2490) <1 0 0> <0 0 1> 275.7
CdSe (mp-2691) <1 0 0> <0 0 1> 190.9
TiO2 (mp-390) <1 0 0> <1 1 0> 293.3
SiC (mp-11714) <1 0 1> <1 0 1> 289.2
BN (mp-984) <1 0 1> <0 0 1> 339.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 275.7
TiO2 (mp-390) <1 0 1> <0 0 1> 318.1
GaSb (mp-1156) <1 0 0> <0 0 1> 190.9
Cu (mp-30) <1 0 0> <0 0 1> 106.0
TiO2 (mp-390) <0 0 1> <0 0 1> 190.9
NaCl (mp-22862) <1 1 0> <0 0 1> 318.1
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 97.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 106.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 69.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 127.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 169.7
PbSe (mp-2201) <1 0 0> <0 0 1> 190.9
BN (mp-984) <1 1 1> <0 0 1> 275.7
TePb (mp-19717) <1 0 0> <0 0 1> 42.4
C (mp-48) <1 0 1> <0 0 1> 318.1
YVO4 (mp-19133) <1 1 0> <1 1 0> 195.5
LiF (mp-1138) <1 0 0> <0 0 1> 84.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 -1 2 0 0 0
-1 8 2 0 0 0
2 2 3 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
156.1 34 -100.5 0 0 0
34 156.1 -100.5 0 0 0
-100.5 -100.5 452.5 0 0 0
0 0 0 737.1 0 0
0 0 0 0 737.1 0
0 0 0 0 0 -839.8
Shear Modulus GV
1 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
-2.39
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AuBr (mp-505366) 0.1712 0.000 2
FeSe (mp-1066497) 0.6638 0.841 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: I Au
Final Energy/Atom
-2.4723 eV
Corrected Energy
-19.7782 eV
-19.7782 eV = -19.7782 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24619
Submitted by
User remarks:
  • Gold iodide
  • High pressure experimental phase

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)