material

AuN

ID:

mp-1008558

DOI:

10.17188/1325076


Tags: High pressure experimental phase Gold nitride - zinc-blende type , unstable

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
1.529 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
1.529 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
11.33 g/cm3

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

Decomposes To
Au + N2
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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 ↑ ↓

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]
C (mp-48) <0 0 1> <1 1 0> 105.3
C (mp-48) <1 0 0> <1 0 0> 273.1
C (mp-48) <1 0 1> <1 1 0> 245.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 172.0
AlN (mp-661) <0 0 1> <1 0 0> 273.1
AlN (mp-661) <1 0 0> <1 0 0> 124.1
AlN (mp-661) <1 0 1> <1 0 0> 273.1
AlN (mp-661) <1 1 0> <1 1 0> 105.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 124.1
GaAs (mp-2534) <1 0 0> <1 0 0> 322.7
GaAs (mp-2534) <1 1 0> <1 1 0> 140.4
GaAs (mp-2534) <1 1 1> <1 1 1> 172.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 198.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 105.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 173.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 140.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 273.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 105.3
KCl (mp-23193) <1 0 0> <1 0 0> 198.6
KCl (mp-23193) <1 1 1> <1 1 1> 301.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 280.9
DyScO3 (mp-31120) <1 0 1> <1 1 0> 280.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 124.1
InAs (mp-20305) <1 0 0> <1 0 0> 198.6
InAs (mp-20305) <1 1 0> <1 1 0> 105.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 322.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 140.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 172.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 124.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 70.2
KTaO3 (mp-3614) <1 1 1> <1 1 0> 140.4
InP (mp-20351) <1 0 0> <1 1 1> 215.0
InP (mp-20351) <1 1 0> <1 1 0> 105.3
Te2W (mp-22693) <0 0 1> <1 0 0> 173.8
Te2W (mp-22693) <0 1 0> <1 1 1> 215.0
Te2W (mp-22693) <0 1 1> <1 0 0> 297.9
Te2W (mp-22693) <1 1 1> <1 0 0> 223.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 149.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 322.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 280.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 129.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 280.9
TePb (mp-19717) <1 0 0> <1 0 0> 223.4
TePb (mp-19717) <1 1 1> <1 1 1> 301.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 43.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 105.3
Te2Mo (mp-602) <1 0 1> <1 1 1> 215.0
Ni (mp-23) <1 0 0> <1 0 0> 24.8
Ni (mp-23) <1 1 0> <1 1 0> 35.1
Ni (mp-23) <1 1 1> <1 0 0> 173.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 152 152 0 0 0
152 114 152 0 0 0
152 152 114 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
-16.9 9.6 9.6 0 0 0
9.6 -16.9 9.6 0 0 0
9.6 9.6 -16.9 0 0 0
0 0 0 73.9 0 0
0 0 0 0 73.9 0
0 0 0 0 0 73.9
Shear Modulus GV
1 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
-4.93
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
MnN (mp-1009130) 0.0000 0.000 2
OsN (mp-1009496) 0.0000 0.483 2
ScSi (mp-1009752) 0.0000 1.327 2
AlBi (mp-1018132) 0.0000 0.090 2
AgC (mp-1008912) 0.0000 2.257 2
O2 (mp-1057818) 0.0000 1.954 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Se (mp-12771) 0.0000 0.509 1
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: Au N
Final Energy/Atom
-4.0843 eV
Corrected Energy
-8.1686 eV
-8.1686 eV = -8.1686 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167882
Submitted by
User remarks:
  • High pressure experimental phase
  • Gold nitride - zinc-blende type , unstable

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)