material

CsCu2I3
ID:

mp-23431
DOI:

10.17188/1199506

Tags: Cesium dicopper(I) 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
NM
Formation Energy / Atom
-0.621 eV

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

Energy Above Hull / Atom
0.011 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
4.82 g/cm3

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

Decomposes To
CuI + Cs3Cu2I5
Band Gap
1.900 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 38037 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LiF (mp-1138) <1 1 0> <1 1 0> 0.006 211.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.008 252.5
TiO2 (mp-390) <1 0 1> <0 1 1> 0.008 158.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.011 211.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.011 145.2
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.012 145.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.018 252.5
Ni (mp-23) <1 1 0> <1 1 0> 0.018 105.6
MgO (mp-1265) <1 1 0> <0 1 0> 0.019 127.7
Ni (mp-23) <1 0 0> <0 1 0> 0.022 255.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.023 211.3
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.025 191.6
Fe3O4 (mp-19306) <1 1 1> <0 1 0> 0.025 127.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.025 252.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.027 252.5
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.028 255.4
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.029 191.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.031 319.3
SiC (mp-8062) <1 0 0> <0 1 0> 0.033 191.6
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.034 191.6
InAs (mp-20305) <1 0 0> <0 1 0> 0.035 191.6
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.035 191.6
ZnO (mp-2133) <1 0 1> <0 1 0> 0.037 255.4
Al (mp-134) <1 1 0> <1 1 0> 0.038 211.3
MgO (mp-1265) <1 0 0> <1 1 1> 0.038 179.6
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.040 158.6
CdSe (mp-2691) <1 0 0> <0 1 0> 0.041 191.6
SiC (mp-7631) <1 0 1> <0 1 0> 0.043 191.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.044 252.5
GaSb (mp-1156) <1 0 0> <0 1 0> 0.046 191.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 1> 0.047 158.6
MgO (mp-1265) <1 1 1> <0 1 0> 0.048 63.9
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.049 145.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.054 191.6
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.058 191.6
InP (mp-20351) <1 1 0> <1 0 0> 0.059 252.5
C (mp-66) <1 1 0> <0 1 0> 0.061 319.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.064 252.5
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.069 191.6
Te2W (mp-22693) <0 1 0> <0 1 1> 0.070 158.6
GaN (mp-804) <1 0 0> <0 1 0> 0.070 255.4
SiC (mp-8062) <1 1 0> <0 1 0> 0.070 191.6
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.070 63.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.074 105.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.080 191.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.081 105.6
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.081 319.3
Cu (mp-30) <1 0 0> <0 1 0> 0.084 319.3
SiC (mp-11714) <1 1 0> <0 1 0> 0.085 319.3
InP (mp-20351) <1 0 0> <1 1 0> 0.086 105.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
18 6 12 0 0 0
6 11 6 0 0 0
12 6 15 0 0 0
0 0 0 7 0 0
0 0 0 0 8 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
115.1 -12.8 -82.5 0 0 0
-12.8 122.4 -39.1 0 0 0
-82.5 -39.1 143.3 0 0 0
0 0 0 136.1 0 0
0 0 0 0 119 0
0 0 0 0 0 285.8
Shear Modulus GV
5 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1.52
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3SnH2 (mp-984605) 0.3994 0.000 3
RbFe2Se3 (mp-15120) 0.2871 0.052 3
CsFe2Se3 (mp-662563) 0.2824 0.044 3
CsCu2Br3 (mp-23017) 0.3296 0.000 3
KFe2Se3 (mp-1095516) 0.3365 0.027 3
CsCu2ICl2 (mp-579536) 0.5411 0.000 4
Ba2V(CuS2)3 (mp-560493) 0.6880 0.038 4
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: Cs_sv Cu_pv I
Final Energy/Atom
-2.8984 eV
Corrected Energy
-37.0551 eV
Uncorrected energy = -34.7811 eV Composition-based energy adjustment (-0.379 eV/atom x 6.0 atoms) = -2.2740 eV Corrected energy = -37.0551 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 38037
  • 150305
Submitted by
User remarks:
  • Cesium dicopper(I) iodide

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)