material

CaN6
ID:

mp-676
DOI:

10.17188/1282202

Tags: Calcium diazide Calcium azide

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
-0.483 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
2.14 g/cm3

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

Decomposes To
Stable
Band Gap
3.421 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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 35227 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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.

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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]
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.001 257.0
PbS (mp-21276) <1 0 0> <0 1 1> 0.003 288.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.007 133.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.009 128.5
ZnO (mp-2133) <1 0 1> <0 1 0> 0.016 138.1
MgO (mp-1265) <1 0 0> <0 1 1> 0.016 288.0
InP (mp-20351) <1 1 0> <0 0 1> 0.018 200.0
GaN (mp-804) <0 0 1> <0 1 1> 0.022 288.0
AlN (mp-661) <1 0 0> <0 0 1> 0.024 266.7
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.027 276.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.028 128.5
Mg (mp-153) <1 0 1> <0 0 1> 0.038 133.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.043 128.5
InP (mp-20351) <1 0 0> <0 1 1> 0.047 288.0
AlN (mp-661) <1 1 1> <0 0 1> 0.067 200.0
GaN (mp-804) <1 1 0> <0 0 1> 0.076 266.7
AlN (mp-661) <1 0 1> <0 0 1> 0.103 266.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.111 128.5
KCl (mp-23193) <1 1 1> <0 1 1> 0.111 288.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.113 257.0
C (mp-66) <1 0 0> <1 0 0> 0.119 128.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.122 200.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.122 128.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.123 276.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.124 128.5
Ga2O3 (mp-886) <0 1 0> <0 1 1> 0.124 288.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.126 128.5
Ag (mp-124) <1 1 0> <1 1 0> 0.127 145.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.129 266.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.130 133.4
Au (mp-81) <1 1 0> <1 1 0> 0.133 145.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.136 128.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.149 138.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.150 266.7
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.159 96.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.160 144.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.165 128.5
Au (mp-81) <1 0 0> <0 1 0> 0.166 69.0
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.167 160.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.169 200.0
Ag (mp-124) <1 0 0> <0 1 0> 0.170 69.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.177 276.2
C (mp-48) <1 0 1> <1 0 0> 0.187 257.0
TiO2 (mp-390) <1 1 1> <1 1 1> 0.194 160.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.195 200.0
Mg (mp-153) <1 1 0> <0 0 1> 0.201 266.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.212 266.7
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.227 138.1
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.240 144.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.242 266.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
86 23 52 0 0 0
23 57 20 0 0 0
52 20 104 0 0 0
0 0 0 14 0 0
0 0 0 0 41 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
17.5 -4.2 -7.9 0 0 0
-4.2 19.9 -1.7 0 0 0
-7.9 -1.7 13.9 0 0 0
0 0 0 69.4 0 0
0 0 0 0 24.2 0
0 0 0 0 0 65
Shear Modulus GV
24 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.11 -0.00 -0.00
-0.00 2.34 -0.00
-0.00 -0.00 3.78
Dielectric Tensor εij (total)
7.56 -0.00 -0.00
-0.00 5.81 -0.00
-0.00 -0.00 11.00
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.08
Polycrystalline dielectric constant εpoly
(total)
8.12
Refractive Index n
1.75
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KHF2 (mp-23846) 0.5327 0.000 3
CsSrN9 (mp-29228) 0.4656 0.008 3
CsHF2 (mp-24668) 0.4952 0.000 3
RbHF2 (mp-29764) 0.5041 0.000 3
RbHF2 (mp-677103) 0.4658 0.002 3
PbC2(SN)2 (mp-20605) 0.6107 0.139 4
EuC2(SN)2 (mp-22175) 0.7001 0.073 4
SrC2(SN)2 (mp-10927) 0.6730 0.032 4
BaC2(SN)2 (mp-10928) 0.6065 0.016 4
PbN6 (mp-620058) 0.5555 0.090 2
CsN3 (mp-510557) 0.5007 0.000 2
SrN6 (mp-2131) 0.0602 0.000 2
RbN3 (mp-743) 0.5306 0.000 2
KN3 (mp-827) 0.5553 0.000 2
Cs5Ag4C8IN8 (mp-683972) 0.6358 0.135 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 N
Final Energy/Atom
-7.5855 eV
Corrected Energy
-106.1966 eV
-106.1966 eV = -106.1966 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 35227
  • 412259
Submitted by
User remarks:
  • Calcium azide

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)