material

Cd2As3I

ID:

mp-27577

DOI:

10.17188/1201792


Tags: Cadmium arsenide iodide (2/3/1) Dicadmium triarsenide iodide

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
-0.214 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 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
5.67 g/cm3

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

Decomposes To
Cd3AsI3 + CdAs2 + As
Band Gap
0.761 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <1 1 0> <1 0 -1> 0.017 104.8
BN (mp-984) <1 1 1> <1 0 0> 0.027 239.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.032 168.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.034 168.4
C (mp-48) <0 0 1> <0 0 1> 0.034 84.2
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.041 104.8
Cu (mp-30) <1 0 0> <1 1 0> 0.045 105.6
GaN (mp-804) <0 0 1> <0 0 1> 0.053 252.5
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.055 276.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.057 168.4
SrTiO3 (mp-4651) <1 1 1> <1 0 -1> 0.058 209.6
DyScO3 (mp-31120) <1 1 1> <1 0 -1> 0.059 209.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.064 276.2
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.065 217.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.067 276.2
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.068 217.7
MgO (mp-1265) <1 1 0> <0 1 0> 0.081 207.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.087 252.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.090 319.5
ZnO (mp-2133) <1 1 0> <0 1 0> 0.094 276.2
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.095 276.2
Al (mp-134) <1 0 0> <0 1 0> 0.096 276.2
Ni (mp-23) <1 1 1> <0 0 1> 0.097 84.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.098 252.5
TbScO3 (mp-31119) <1 1 1> <1 0 -1> 0.105 209.6
YVO4 (mp-19133) <1 0 1> <1 0 -1> 0.109 209.6
CdS (mp-672) <1 0 0> <1 0 0> 0.115 319.5
GaN (mp-804) <1 0 0> <1 0 1> 0.115 252.6
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.118 217.7
Ni (mp-23) <1 1 0> <1 0 -1> 0.131 104.8
CdS (mp-672) <1 1 1> <1 1 0> 0.134 105.6
Al (mp-134) <1 1 0> <1 0 -1> 0.142 209.6
C (mp-48) <1 1 1> <1 0 0> 0.149 239.6
AlN (mp-661) <1 0 1> <1 1 1> 0.153 143.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.160 126.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.162 319.5
Ag (mp-124) <1 0 0> <1 0 0> 0.162 239.6
KTaO3 (mp-3614) <1 1 0> <1 0 -1> 0.163 209.6
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.165 217.7
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.165 217.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.174 319.5
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.182 276.2
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.183 143.9
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.184 207.1
Ge (mp-32) <1 1 0> <1 0 0> 0.186 239.6
InP (mp-20351) <1 1 0> <0 0 1> 0.194 252.5
NdGaO3 (mp-3196) <1 1 1> <1 0 -1> 0.196 209.6
NdGaO3 (mp-3196) <0 1 1> <1 0 -1> 0.201 104.8
DyScO3 (mp-31120) <0 1 1> <1 0 -1> 0.201 104.8
C (mp-66) <1 0 0> <0 1 0> 0.203 207.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
61 30 19 0 -6 0
30 60 22 0 -4 0
19 22 58 0 -2 0
0 0 0 20 0 -4
-6 -4 -2 0 16 0
0 0 0 -4 0 22
Compliance Tensor Sij (10-12Pa-1)
22.6 -9.5 -3.4 0 5.7 0
-9.5 23.8 -6.1 0 1.6 0
-3.4 -6.1 20.8 0 0.3 0
0 0 0 52.5 0 10.1
5.7 1.6 0.3 0 63.7 0
0 0 0 10.1 0 47
Shear Modulus GV
19 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: As Cd I
Final Energy/Atom
-3.1008 eV
Corrected Energy
-37.2094 eV
-37.2094 eV = -37.2094 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8216
  • 40449

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)