material

CdSnAs2

ID:

mp-3829

DOI:

10.17188/1207500


Tags: Cadmium tin arsenic (1/1/2) Cadmium tin(IV) arsenide - LT Cadmium tin(IV) arsenide

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
Unknown
Formation Energy / Atom
-0.133 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
5.36 g/cm3

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

Decomposes To
Stable
Band Gap
0.022 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 38.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 38.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.003 309.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.004 38.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.014 309.6
AlN (mp-661) <0 0 1> <0 0 1> 0.016 270.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.017 309.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.018 116.1
Ag (mp-124) <1 0 0> <0 0 1> 0.019 154.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.019 193.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.030 309.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.030 309.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.036 214.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.038 38.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.041 348.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.044 255.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.047 348.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.052 151.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.052 151.9
Mg (mp-153) <0 0 1> <0 0 1> 0.053 309.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.053 348.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.058 303.7
C (mp-48) <0 0 1> <1 0 0> 0.062 227.8
Au (mp-81) <1 0 0> <0 0 1> 0.063 154.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.066 38.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.077 107.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.079 38.7
Mg (mp-153) <1 1 1> <1 0 0> 0.080 151.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.083 107.4
BN (mp-984) <1 1 0> <0 0 1> 0.084 270.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.090 114.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.092 193.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.092 193.5
AlN (mp-661) <1 0 0> <0 0 1> 0.094 348.4
C (mp-66) <1 1 0> <1 1 0> 0.100 107.4
BN (mp-984) <1 0 1> <1 0 0> 0.100 303.7
GaN (mp-804) <0 0 1> <0 0 1> 0.102 309.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.106 270.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.107 107.4
Cu (mp-30) <1 1 1> <1 1 1> 0.108 114.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.116 151.9
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.123 193.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.143 151.9
Ni (mp-23) <1 0 0> <0 0 1> 0.146 193.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.147 214.8
Si (mp-149) <1 0 0> <1 0 0> 0.162 151.9
Te2W (mp-22693) <1 0 0> <0 0 1> 0.164 193.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.169 151.9
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.171 228.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.173 75.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 37 38 0 0 0
37 68 38 0 0 0
38 38 66 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
24 -7.7 -9.4 0 0 0
-7.7 24 -9.4 0 0 0
-9.4 -9.4 26 0 0 0
0 0 0 32.2 0 0
0 0 0 0 32.2 0
0 0 0 0 0 33.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: As Cd Sn_d
Final Energy/Atom
-3.6931 eV
Corrected Energy
-29.5450 eV
-29.5450 eV = -29.5450 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16737
  • 44258
  • 22182
  • 609985
  • 609982
  • 43358

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)