material

Sr6Cu3N5

ID:

mp-29136

DOI:

10.17188/1203269


Tags: Hexastrontium trinitridodicuprate(I) dinitridocuprate(I) High pressure experimental phase

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
-0.623 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
4.69 g/cm3

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

Decomposes To
Stable
Band Gap
0.476 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
P42mc [105]
Hall
P 4c 2
Point Group
4mm
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 0 0> <0 0 1> 0.003 151.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.004 192.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.018 151.2
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.021 271.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.026 151.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.043 271.6
GaN (mp-804) <1 0 0> <1 1 0> 0.045 271.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.054 151.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.055 75.6
Si (mp-149) <1 0 0> <0 0 1> 0.056 151.2
Ni (mp-23) <1 0 0> <1 0 0> 0.057 256.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.061 151.2
Ge (mp-32) <1 0 0> <0 0 1> 0.063 302.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.065 302.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.067 75.6
InAs (mp-20305) <1 1 0> <1 0 0> 0.072 320.1
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.080 256.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.080 320.1
C (mp-48) <0 0 1> <1 0 0> 0.081 320.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.085 320.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.086 320.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.098 192.1
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.101 271.6
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.103 271.6
Mg (mp-153) <1 0 0> <1 1 0> 0.103 271.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.103 75.6
C (mp-66) <1 1 0> <1 0 0> 0.114 320.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.118 302.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.121 192.1
LaF3 (mp-905) <1 0 0> <1 1 0> 0.127 271.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.134 320.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.160 302.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.161 302.4
Ni (mp-23) <1 1 0> <1 0 0> 0.166 256.1
GaN (mp-804) <1 0 1> <1 1 0> 0.166 271.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.177 320.1
Ni (mp-23) <1 1 1> <1 0 1> 0.178 297.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.192 256.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.194 198.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.209 75.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.211 302.4
AlN (mp-661) <0 0 1> <1 1 0> 0.216 271.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.223 297.2
CdS (mp-672) <1 1 1> <1 0 0> 0.229 320.1
LaF3 (mp-905) <0 0 1> <1 1 0> 0.233 90.5
CdSe (mp-2691) <1 1 0> <1 0 0> 0.237 320.1
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.241 271.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.251 75.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.252 320.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.254 90.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 40 40 0 0 0
40 119 32 0 0 0
40 32 119 0 0 0
0 0 0 20 0 0
0 0 0 0 25 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
14.6 -3.9 -3.9 0 0 0
-3.9 10.1 -1.4 0 0 0
-3.9 -1.4 10.1 0 0 0
0 0 0 49.6 0 0
0 0 0 0 40.8 0
0 0 0 0 0 40.8
Shear Modulus GV
28 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgNb2(PbO3)3 (mp-673624) 0.7422 0.006 4
Li5Cu3(TeO5)2 (mp-755495) 0.7294 0.104 4
Nb12O29 (mp-1470) 0.7388 0.000 2
Nb12O29 (mp-510554) 0.7445 0.000 2
Lu4C7 (mp-15178) 0.7385 0.000 2
Ho4C7 (mp-15177) 0.7409 0.003 2
Y4C7 (mp-9530) 0.7419 0.000 2
Dy5B2C5 (mp-18628) 0.7406 0.000 3
K6NaAu2IO8 (mp-555392) 0.7307 0.000 5
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: N Cu_pv Sr_sv
Final Energy/Atom
-5.0641 eV
Corrected Energy
-141.7958 eV
-141.7958 eV = -141.7958 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 83962
Submitted by
User remarks:
  • Hexastrontium trinitridodicuprate(I) dinitridocuprate(I)
  • 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)