material

Ca3CrN3

ID:

mp-8670

DOI:

10.17188/1311734


Tags: High pressure experimental phase Tricalcium chromium trinitride

Material Details

Final Magnetic Moment
0.003 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
-1.079 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
3.24 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
InP (mp-20351) <1 0 0> <0 1 0> 0.004 213.5
CdS (mp-672) <1 0 0> <0 1 1> 0.030 290.1
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.037 256.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.038 201.9
BN (mp-984) <1 0 0> <1 0 0> 0.043 156.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.044 269.2
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.044 201.9
Ag (mp-124) <1 1 1> <1 0 0> 0.046 208.1
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.047 85.4
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.050 42.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.064 298.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.065 213.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.071 208.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.074 260.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.076 260.1
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.081 341.6
PbS (mp-21276) <1 0 0> <0 1 0> 0.084 213.5
Ni (mp-23) <1 0 0> <1 0 0> 0.089 208.1
Cu (mp-30) <1 0 0> <1 0 0> 0.091 52.0
Cu (mp-30) <1 1 0> <0 1 0> 0.094 128.1
C (mp-48) <1 0 1> <0 1 0> 0.101 341.6
PbS (mp-21276) <1 1 0> <0 1 0> 0.105 256.2
Au (mp-81) <1 1 1> <1 0 0> 0.106 208.1
C (mp-66) <1 1 0> <0 1 0> 0.110 128.1
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.113 96.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.126 260.1
AlN (mp-661) <1 0 1> <0 1 1> 0.142 290.1
BN (mp-984) <0 0 1> <0 1 0> 0.169 213.5
MgO (mp-1265) <1 0 0> <0 1 0> 0.173 213.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.176 260.1
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.180 256.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.182 260.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.192 341.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.193 341.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.196 208.1
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.199 256.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.203 260.1
AlN (mp-661) <1 0 0> <0 1 0> 0.205 128.1
SiC (mp-11714) <1 1 1> <1 1 0> 0.207 269.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.207 208.1
C (mp-66) <1 0 0> <1 0 0> 0.211 52.0
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.215 219.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.219 156.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.228 260.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.230 298.9
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.233 341.6
Au (mp-81) <1 0 0> <0 1 0> 0.254 213.5
AlN (mp-661) <1 1 0> <1 1 0> 0.261 134.6
BN (mp-984) <1 0 1> <0 1 0> 0.263 256.2
GaN (mp-804) <1 0 1> <0 1 0> 0.263 298.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 54 48 0 0 0
54 155 43 0 0 0
48 43 170 0 0 0
0 0 0 50 0 0
0 0 0 0 43 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.2 -1.5 0 0 0
-2.2 7.5 -1.3 0 0 0
-1.5 -1.3 6.6 0 0 0
0 0 0 19.9 0 0
0 0 0 0 23.2 0
0 0 0 0 0 19.8
Shear Modulus GV
51 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3MnN3 (mvc-16448) 0.0934 0.001 3
Ca3CrN3 (mvc-16324) 0.0414 0.001 3
Na3CoO3 (mp-861576) 0.3697 0.020 3
Ca3VN3 (mp-9029) 0.1327 0.000 3
Ca3MnN3 (mp-14763) 0.0916 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: N Ca_sv Cr_pv
Final Energy/Atom
-6.7300 eV
Corrected Energy
-94.2203 eV
-94.2203 eV = -94.2203 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • High pressure experimental phase
  • Tricalcium chromium trinitride

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)