material

Sr3CrN3

ID:

mp-12906

DOI:

10.17188/1189260


Tags: Tristrontium trinitridochromate(III)

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
-0.993 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
4.25 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 154803 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.5
AlN (mp-661) <1 1 1> <1 1 0> 0.001 142.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 159.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.005 142.5
Cu (mp-30) <1 1 1> <0 0 1> 0.006 159.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.007 123.4
AlN (mp-661) <1 0 1> <1 0 1> 0.007 268.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.011 123.4
Au (mp-81) <1 1 1> <0 0 1> 0.011 212.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.013 82.3
Ni (mp-23) <1 0 0> <1 0 0> 0.013 123.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.014 53.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.014 213.8
C (mp-48) <1 0 0> <1 0 1> 0.023 134.4
AlN (mp-661) <0 0 1> <0 0 1> 0.025 159.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.027 159.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.027 212.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.029 53.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.030 123.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.030 159.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.031 213.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.032 82.3
Ag (mp-124) <1 1 1> <0 0 1> 0.033 212.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.035 123.4
Ag (mp-124) <1 0 0> <1 0 0> 0.037 205.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.038 164.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.039 246.9
CdS (mp-672) <1 0 1> <1 0 0> 0.043 164.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.055 329.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.058 71.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.061 159.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.063 288.0
Si (mp-149) <1 1 0> <0 0 1> 0.081 212.5
GaP (mp-2490) <1 1 0> <0 0 1> 0.082 212.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.083 212.5
Au (mp-81) <1 0 0> <1 0 0> 0.085 205.7
Mg (mp-153) <0 0 1> <1 0 0> 0.086 288.0
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.087 268.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.091 164.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.096 212.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.099 329.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.100 123.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.107 164.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.110 288.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.111 288.0
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.114 142.5
Mg (mp-153) <1 0 0> <1 0 0> 0.115 82.3
Mg (mp-153) <1 1 0> <1 1 0> 0.122 142.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.122 266.7
BN (mp-984) <0 0 1> <1 0 0> 0.123 205.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 18 40 0 0 0
18 79 40 0 0 0
40 40 118 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
15.4 -0.9 -4.9 0 0 0
-0.9 15.4 -4.9 0 0 0
-4.9 -4.9 11.9 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 32.6
Shear Modulus GV
31 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba3OsN3 (mp-1029640) 0.1371 0.000 3
Sr3ReN3 (mp-1029531) 0.1603 0.000 3
Sr3MnN3 (mp-9325) 0.1144 0.000 3
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 Cr_pv N
Final Energy/Atom
-6.5047 eV
Corrected Energy
-91.0661 eV
-91.0661 eV = -91.0661 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154803
Submitted by
User remarks:
  • Tristrontium trinitridochromate(III)

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)