material

CsNaICl

ID:

mp-1021431

DOI:

10.17188/1351509

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Material Details

Final Magnetic Moment
-0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.690 eV

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

Energy Above Hull / Atom
0.146 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
3.07 g/cm3

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

Decomposes To
CsI + NaCl
Band Gap
3.843 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.000 113.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.000 204.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.004 90.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.005 295.5
Mg (mp-153) <1 0 1> <1 0 1> 0.008 170.7
C (mp-48) <1 1 0> <1 1 1> 0.008 167.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.008 213.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.013 295.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.016 159.1
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.016 252.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.020 113.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.022 181.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.023 227.3
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.026 252.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.028 252.9
GaN (mp-804) <1 1 1> <1 1 0> 0.033 153.3
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.034 256.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.034 252.9
C (mp-66) <1 0 0> <0 0 1> 0.037 113.7
GaN (mp-804) <1 0 1> <1 0 1> 0.043 170.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.044 363.7
KCl (mp-23193) <1 1 0> <1 0 1> 0.045 170.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.048 295.5
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.049 128.1
AlN (mp-661) <1 0 1> <1 0 1> 0.050 298.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.050 252.9
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.057 223.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.057 298.8
Mg (mp-153) <0 0 1> <0 0 1> 0.058 181.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.059 252.9
Al (mp-134) <1 0 0> <1 0 0> 0.064 180.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.064 204.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.067 341.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.069 113.7
C (mp-48) <0 0 1> <0 0 1> 0.072 181.9
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.072 170.7
BN (mp-984) <1 0 0> <1 1 0> 0.075 153.3
Mg (mp-153) <1 1 1> <1 1 0> 0.076 153.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.076 289.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.078 180.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.079 252.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.079 180.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.081 306.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.086 325.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.087 325.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.092 252.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.094 361.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.095 181.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.096 181.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.096 128.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 14 4 0 0 0
14 25 4 0 0 0
4 4 17 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
57.8 -31.4 -5.8 0 0 0
-31.4 57.8 -5.8 0 0 0
-5.8 -5.8 60.3 0 0 0
0 0 0 314.5 0 0
0 0 0 0 314.5 0
0 0 0 0 0 81.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
1.93
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuSe2 (mp-676764) 0.4365 0.205 3
LiCr2O3 (mp-770580) 0.4247 0.093 3
NaBiS2 (mp-675531) 0.3618 0.000 3
LiMn3O4 (mp-691135) 0.3941 0.034 3
LiMn3O4 (mp-34650) 0.4209 0.035 3
KLiICl (mp-1021327) 0.0141 0.148 4
CsKICl (mp-1002083) 0.3317 0.065 4
KNaICl (mp-1002081) 0.3043 0.075 4
CsLiICl (mp-1002080) 0.2135 0.267 4
NaLiICl (mp-1002069) 0.2759 0.083 4
RbN (mp-1066707) 0.4682 1.501 2
CoO (mp-561809) 0.3582 0.128 2
CdTe (mp-12581) 0.4092 0.482 2
SrN (mp-1078609) 0.4847 0.437 2
Sb2Te3 (mp-1080789) 0.4219 1.144 2
Hg (mp-982872) 0.5044 0.020 1
Se (mp-7755) 0.5398 0.180 1
Te (mp-10654) 0.5415 0.044 1
Te (mp-105) 0.3938 0.042 1
P (mp-53) 0.5480 0.141 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: Cs_sv Na_pv I Cl
Final Energy/Atom
-2.9264 eV
Corrected Energy
-11.7054 eV
-11.7054 eV = -11.7054 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)