material

Ca6Ag16N

ID:

mp-542496

DOI:

10.17188/1266558


Tags: Silver calcium nitride (16/6/1)

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
-0.323 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
6.78 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
Im3m [229]
Hall
-I 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]
Al (mp-134) <1 1 0> <1 1 0> 0.000 138.5
BN (mp-984) <0 0 1> <1 1 1> 0.001 169.7
GaN (mp-804) <0 0 1> <1 1 1> 0.005 169.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.011 138.5
Ni (mp-23) <1 0 0> <1 0 0> 0.012 97.9
Ni (mp-23) <1 1 0> <1 1 0> 0.013 138.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.016 195.9
C (mp-48) <0 0 1> <1 0 0> 0.022 293.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.026 195.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.029 138.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.029 169.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.047 138.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.048 169.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.049 195.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.069 195.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.075 293.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.075 195.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.077 138.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.078 169.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.100 195.9
Ge (mp-32) <1 1 0> <1 1 0> 0.141 138.5
Ge (mp-32) <1 1 1> <1 1 1> 0.143 169.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.152 138.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.240 293.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.255 195.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.271 293.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.278 195.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.281 293.8
CdS (mp-672) <1 0 0> <1 0 0> 0.293 293.8
Ag (mp-124) <1 1 1> <1 0 0> 0.374 293.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.457 293.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.733 293.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.777 293.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 1.120 293.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 1.240 293.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 52 52 -0 0 0
52 86 52 -0 0 0
52 52 86 -0 0 0
-0 -0 -0 29 0 0
0 0 0 0 29 -0
0 0 0 0 -0 29
Compliance Tensor Sij (10-12Pa-1)
21.5 -8.1 -8.1 0 0 0
-8.1 21.5 -8.1 0 0 0
-8.1 -8.1 21.5 0 0 0
0 0 0 34.1 0 0
0 0 0 0 34.1 0
0 0 0 0 0 34.1
Shear Modulus GV
24 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Ag N
Final Energy/Atom
-3.1600 eV
Corrected Energy
-72.6803 eV
-72.6803 eV = -72.6803 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78395

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)