material

SrCuN

ID:

mp-21609

DOI:

10.17188/1197057


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
NM
Formation Energy / Atom
-0.564 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
5.06 g/cm3

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

Decomposes To
Stable
Band Gap
0.262 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.000 120.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.004 49.0
TiO2 (mp-390) <0 0 1> <0 1 1> 0.010 86.8
Al (mp-134) <1 0 0> <0 1 1> 0.012 260.3
Cu (mp-30) <1 0 0> <0 0 1> 0.013 195.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.014 244.9
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.015 260.3
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.016 71.6
NaCl (mp-22862) <1 0 0> <0 1 1> 0.017 260.3
CdS (mp-672) <1 0 0> <0 1 0> 0.017 143.2
SiC (mp-7631) <1 1 0> <0 0 1> 0.022 244.9
AlN (mp-661) <1 1 1> <0 0 1> 0.024 342.9
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.052 86.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.052 214.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.054 214.8
Ni (mp-23) <1 1 0> <0 0 1> 0.062 293.9
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.069 214.8
AlN (mp-661) <1 1 0> <0 1 0> 0.071 214.8
GaTe (mp-542812) <1 1 0> <0 0 1> 0.086 195.9
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.088 260.3
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.092 260.3
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.094 214.8
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.095 260.3
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.097 86.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.098 286.4
TiO2 (mp-390) <1 1 1> <0 1 0> 0.099 214.8
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.104 214.8
AlN (mp-661) <0 0 1> <0 0 1> 0.106 342.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.114 240.8
GaAs (mp-2534) <1 0 0> <0 1 1> 0.130 260.3
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.143 130.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.145 147.0
SiC (mp-11714) <1 1 0> <0 1 0> 0.145 214.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.149 195.9
Si (mp-149) <1 0 0> <0 0 1> 0.152 147.0
ZnO (mp-2133) <1 1 0> <0 1 0> 0.153 214.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.169 342.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.180 240.8
C (mp-48) <1 0 1> <0 0 1> 0.186 342.9
C (mp-48) <1 0 0> <0 0 1> 0.199 342.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.205 214.8
Ge (mp-32) <1 0 0> <0 1 1> 0.205 260.3
C (mp-66) <1 0 0> <0 0 1> 0.220 195.9
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.223 143.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.237 342.9
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.238 260.3
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.241 260.3
C (mp-48) <0 0 1> <0 0 1> 0.247 195.9
Mg (mp-153) <0 0 1> <0 0 1> 0.249 244.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.256 244.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 44 52 0 0 0
44 104 53 0 0 0
52 53 109 0 0 0
0 0 0 44 0 0
0 0 0 0 37 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
13.4 -3.2 -4.8 0 0 0
-3.2 13.5 -5 0 0 0
-4.8 -5 13.9 0 0 0
0 0 0 22.7 0 0
0 0 0 0 27.2 0
0 0 0 0 0 27.7
Shear Modulus GV
35 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.08 0.00 0.00
0.00 14.78 0.00
0.00 0.00 10.17
Dielectric Tensor εij (total)
15.11 0.00 0.00
0.00 19.59 0.00
0.00 0.00 14.16
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.01
Polycrystalline dielectric constant εpoly
(total)
16.29
Refractive Index n
3.47
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrNiN (mp-21524) 0.3758 0.000 3
LuCoC (mp-22714) 0.6680 0.000 3
BaCuN (mp-29199) 0.6681 0.000 3
SrLiN (mp-29754) 0.6524 0.000 3
BaNiN (mp-21653) 0.5609 0.000 3
Sr2LiCoN2 (mp-569001) 0.6956 0.000 4
VO2 (mp-565409) 0.7483 0.088 2
VO2 (mp-25792) 0.7499 0.088 2
CeSe2 (mp-1080306) 0.7205 0.189 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: Sr_sv Cu_pv N
Final Energy/Atom
-5.1445 eV
Corrected Energy
-189.5345 eV
Uncorrected energy = -185.2025 eV Composition-based energy adjustment (-0.361 eV/atom x 12.0 atoms) = -4.3320 eV Corrected energy = -189.5345 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 83961
Submitted by
User remarks:
  • Strontium copper(I) nitride

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)