material

Ca7SiN6

ID:

mp-1029474


Tags: CNGMD Nitrides

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
-1.136 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
3.00 g/cm3

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

Decomposes To
Stable
Band Gap
1.830 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 267.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.002 267.2
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.012 240.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.025 175.1
C (mp-48) <0 0 1> <0 0 1> 0.035 200.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.042 66.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.047 66.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.050 66.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.056 133.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.057 267.2
GaN (mp-804) <1 0 1> <0 0 1> 0.058 133.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.058 267.2
InAs (mp-20305) <1 1 0> <0 1 0> 0.063 160.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.066 140.6
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.071 208.9
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.073 160.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.080 267.2
TePb (mp-19717) <1 1 0> <0 1 0> 0.095 240.8
C (mp-66) <1 1 0> <0 1 0> 0.098 160.5
SiC (mp-8062) <1 1 0> <0 1 0> 0.107 80.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.113 267.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.119 200.4
C (mp-66) <1 0 0> <0 0 1> 0.150 267.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.165 155.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.166 140.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.204 140.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.209 160.5
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.234 140.6
GaSb (mp-1156) <1 1 0> <0 1 0> 0.250 160.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.262 133.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.269 267.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.277 200.4
WS2 (mp-224) <1 1 0> <1 0 1> 0.287 155.6
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.302 160.5
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.302 208.9
PbSe (mp-2201) <1 1 0> <0 1 0> 0.308 160.5
Mg (mp-153) <0 0 1> <1 0 0> 0.319 140.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.319 200.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.323 140.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.323 140.6
Ni (mp-23) <1 1 0> <0 1 1> 0.335 104.4
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.345 240.8
Al (mp-134) <1 1 0> <0 1 1> 0.348 208.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.364 200.4
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.377 208.9
NaCl (mp-22862) <1 0 0> <1 1 0> 0.389 161.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.395 161.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.415 161.9
Al (mp-134) <1 0 0> <1 1 0> 0.418 161.9
KCl (mp-23193) <1 0 0> <1 1 0> 0.444 161.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 58 33 0 0 0
58 150 40 0 0 0
33 40 172 0 0 0
0 0 0 52 0 0
0 0 0 0 50 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.3 -1 0 0 0
-3.3 8.3 -1.3 0 0 0
-1 -1.3 6.3 0 0 0
0 0 0 19.3 0 0
0 0 0 0 20.1 0
0 0 0 0 0 15.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.11 0.00 0.00
0.00 5.99 0.00
0.00 0.00 5.98
Dielectric Tensor εij (total)
20.48 0.00 0.00
0.00 17.81 0.00
0.00 0.00 18.77
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.03
Polycrystalline dielectric constant εpoly
(total)
19.02
Refractive Index n
2.45
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr3MoN4 (mp-31356) 0.4369 0.004 3
Sr7GeN6 (mp-568436) 0.0549 0.000 3
Rb4PbO4 (mp-756746) 0.4651 0.000 3
Ca7GeN6 (mp-570555) 0.1941 0.006 3
Li3VS4 (mp-768440) 0.4356 0.069 3
SrCa2WN4 (mp-567568) 0.4806 0.000 4
CsK4TlO4 (mp-562074) 0.5539 0.000 4
Pr3MnAlS7 (mp-867323) 0.5496 0.000 4
Nd3MnAlS7 (mp-864652) 0.5410 0.001 4
KNa4GaO4 (mp-14428) 0.5418 0.000 4
Tl4S3 (mp-2753) 0.6474 0.008 2
Li2FePO4F (mp-763742) 0.5550 0.030 5
Na2MnPO4F (mp-566286) 0.6146 0.000 5
Li2MnPO4F (mp-771918) 0.5570 0.030 5
Li2CrPO4F (mp-763733) 0.5967 0.026 5
Li2VPO4F (mp-849509) 0.6074 0.029 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: Ca_sv Si N
Final Energy/Atom
-5.9330 eV
Corrected Energy
-332.2508 eV
-332.2508 eV = -332.2508 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • CNGMD Nitrides

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)