material

CaSnN2
ID:

mp-1029633
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
-0.625 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
4.57 g/cm3

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

Decomposes To
Stable
Band Gap
1.377 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.001 56.3
C (mp-48) <0 0 1> <0 1 1> 0.002 168.8
ZnO (mp-2133) <0 0 1> <0 1 1> 0.002 56.3
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.002 337.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.004 190.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.006 190.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.007 238.6
Si (mp-149) <1 0 0> <1 0 0> 0.009 238.6
Al (mp-134) <1 1 1> <0 1 1> 0.011 56.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.015 176.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.020 190.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.024 334.0
CdS (mp-672) <1 0 0> <0 0 1> 0.026 317.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.026 238.6
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.030 131.5
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.031 129.6
Cu (mp-30) <1 0 0> <0 0 1> 0.036 246.8
GaAs (mp-2534) <1 0 0> <0 1 0> 0.038 131.5
SiC (mp-11714) <1 1 0> <1 1 0> 0.048 324.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.049 95.4
GaSe (mp-1943) <0 0 1> <0 1 1> 0.050 112.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.050 334.0
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.055 70.5
Ni (mp-23) <1 1 1> <0 1 1> 0.058 168.8
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.059 219.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.060 259.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.063 190.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.064 317.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.067 238.6
Ge (mp-32) <1 0 0> <0 1 0> 0.071 131.5
AlN (mp-661) <1 0 1> <1 0 0> 0.075 143.1
Al (mp-134) <1 0 0> <0 1 0> 0.078 131.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.080 246.8
BN (mp-984) <0 0 1> <1 0 0> 0.080 190.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.080 246.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.081 221.3
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.082 306.9
Mg (mp-153) <1 0 1> <0 0 1> 0.085 282.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.086 105.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.088 43.8
Si (mp-149) <1 1 1> <0 1 0> 0.089 306.9
C (mp-48) <1 0 0> <1 0 0> 0.096 95.4
AlN (mp-661) <0 0 1> <1 0 0> 0.101 238.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.109 129.6
Ge (mp-32) <1 1 0> <0 0 1> 0.110 141.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.113 70.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.114 317.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.117 286.3
LiF (mp-1138) <1 0 0> <0 1 0> 0.124 131.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.124 129.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
132 99 60 0 0 0
99 157 86 0 0 0
60 86 114 0 0 0
0 0 0 53 0 0
0 0 0 0 36 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
14.5 -8.5 -1.2 0 0 0
-8.5 15.8 -7.5 0 0 0
-1.2 -7.5 15 0 0 0
0 0 0 18.7 0 0
0 0 0 0 27.9 0
0 0 0 0 0 20.2
Shear Modulus GV
38 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.32163 0.00000
0.00000 0.00000 0.00000 -0.22999 0.00000 0.00000
-0.51745 -0.80153 1.40456 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
1.69794 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.19 0.00 0.00
0.00 5.75 0.00
0.00 0.00 6.09
Dielectric Tensor εij (total)
10.99 0.00 0.00
0.00 9.90 0.00
0.00 0.00 12.95
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.01
Polycrystalline dielectric constant εpoly
(total)
11.28
Refractive Index n
2.45
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgSiN2 (mp-3677) 0.2973 0.000 3
Li2CrO3 (mp-770149) 0.2772 0.072 3
LiVN2 (mp-1029932) 0.1945 0.000 3
Mg2VN3 (mp-1029368) 0.2453 0.000 3
NaFeO2 (mp-566778) 0.3016 0.050 3
Li3AlGeO5 (mp-6765) 0.2797 0.000 4
Li2AlVO4 (mp-770201) 0.2648 0.082 4
Li3AlCrO5 (mp-770586) 0.2949 0.050 4
Li4NbFe3O8 (mp-773248) 0.3025 0.056 4
Li4VFe3O8 (mp-773243) 0.3047 0.083 4
CdP2 (mp-913) 0.4331 0.000 2
ZnP2 (mp-2782) 0.5502 0.000 2
ZnP2 (mp-11025) 0.5523 0.000 2
CdP2 (mp-12112) 0.4330 0.000 2
AcN (mp-866056) 0.5608 0.000 2
Si (mp-1079297) 0.6915 0.074 1
C (mp-24) 0.6890 0.833 1
C (mp-1078845) 0.6177 0.266 1
C (mp-1080826) 0.6535 0.299 1
Si (mp-1095269) 0.6223 0.096 1
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 Sn_d N
Final Energy/Atom
-6.1050 eV
Corrected Energy
-97.6802 eV
-97.6802 eV = -97.6802 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)