material

CdSnP2
ID:

mp-5213
DOI:

10.17188/1263143

Tags: Cadmium tin(IV) phosphide Cadmium tin diphosphide

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
-0.102 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
0.671 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 22183 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.009 315.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.016 322.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.017 250.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.018 143.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.019 35.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.042 78.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.043 250.8
C (mp-66) <1 0 0> <0 0 1> 0.044 322.4
BN (mp-984) <0 0 1> <1 0 0> 0.045 280.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.046 280.7
InP (mp-20351) <1 0 0> <0 0 1> 0.047 35.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.062 286.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.062 71.6
GaSe (mp-1943) <1 1 0> <1 0 1> 0.065 236.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.067 179.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.068 35.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.077 157.6
C (mp-66) <1 1 0> <1 1 0> 0.081 198.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.087 157.6
C (mp-48) <0 0 1> <1 1 1> 0.087 105.5
Cu (mp-30) <1 0 0> <0 0 1> 0.103 322.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.109 286.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.111 322.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.113 236.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.114 322.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.116 286.6
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.124 250.8
Au (mp-81) <1 1 0> <1 1 0> 0.131 99.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.131 179.1
InP (mp-20351) <1 1 0> <1 1 0> 0.137 99.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.138 71.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.153 358.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.154 358.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.155 286.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.158 179.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.159 140.4
Ni (mp-23) <1 1 1> <1 1 1> 0.159 105.5
Ni (mp-23) <1 0 0> <1 0 1> 0.161 236.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.181 179.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.192 322.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.196 236.4
Ag (mp-124) <1 1 0> <1 1 0> 0.198 99.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.202 297.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.207 236.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.211 140.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.212 286.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.217 143.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.217 322.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.226 280.7
Mg (mp-153) <1 1 0> <1 0 1> 0.230 315.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
82 44 45 0 0 0
44 82 45 0 0 0
45 45 81 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
19.7 -6.8 -7.1 0 0 0
-6.8 19.7 -7.1 0 0 0
-7.1 -7.1 20.2 0 0 0
0 0 0 25.7 0 0
0 0 0 0 25.7 0
0 0 0 0 0 26.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.01743 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01743 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.07753
Piezoelectric Modulus ‖eij‖max
0.07753 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
12.87 0.00 0.00
0.00 12.87 0.00
0.00 0.00 13.36
Dielectric Tensor εij (total)
15.95 0.00 0.00
0.00 15.95 0.00
0.00 0.00 16.31
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
13.04
Polycrystalline dielectric constant εpoly
(total)
16.07
Refractive Index n
3.61
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiInSe2 (mp-20187) 0.0172 0.000 3
FeCuS2 (mp-3497) 0.0196 0.175 3
LiInTe2 (mp-20782) 0.0112 0.000 3
InAgTe2 (mp-22386) 0.0171 0.000 3
AlCuS2 (mp-4979) 0.0180 0.000 3
FeCu2GeS4 (mp-917359) 0.0425 0.185 4
CoCu2GeS4 (mp-6498) 0.0426 0.055 4
CoCu2GeS4 (mp-560428) 0.0413 0.055 4
FeCu2GeS4 (mp-22053) 0.0449 0.185 4
ZnCu2GeTe4 (mp-1078420) 0.0438 0.005 4
Si7Ge (mp-1094056) 0.0445 0.006 2
CuS (mp-760381) 0.0626 0.013 2
LiN (mp-1059612) 0.0591 1.430 2
CoO (mp-715460) 0.0617 0.000 2
BC7 (mp-1095030) 0.0561 0.276 2
Si (mp-149) 0.0651 0.000 1
Sn (mp-117) 0.0651 0.000 1
C (mp-66) 0.0651 0.136 1
Ge (mp-32) 0.0651 0.000 1
Se (mp-12771) 0.0651 0.514 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: Cd Sn_d P
Final Energy/Atom
-4.0331 eV
Corrected Energy
-32.2644 eV
-32.2644 eV = -32.2644 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 620246
  • 44257
  • 22183
Submitted by
User remarks:
  • Cadmium tin(IV) phosphide

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)