material

CsNaICl

ID:

mp-1021431

DOI:

10.17188/1351509


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
Non-magnetic
Formation Energy / Atom
-1.691 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
3.698 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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KNaICl (mp-1002081) 0.3862 0.075 4
CsKICl (mp-1002083) 0.4254 0.065 4
NaLiICl (mp-1002069) 0.3482 0.083 4
CsLiICl (mp-1002080) 0.2400 0.267 4
KLiICl (mp-1021327) 0.0178 0.148 4
VN (mvc-13303) 0.7364 0.181 2
CdTe (mp-12581) 0.5448 0.482 2
GaP (mp-971631) 0.7406 0.579 2
CuTe (mp-623012) 0.5297 0.114 2
HgS (mp-558819) 0.5097 0.171 2
NaBiS2 (mp-675531) 0.4429 0.000 3
LiMnO2 (mp-18767) 0.5485 0.004 3
LiMnO2 (mp-565348) 0.4766 0.002 3
LiFeO2 (mp-763300) 0.5585 0.020 3
LiMnO2 (mp-775236) 0.5770 0.001 3
Te (mp-105) 0.5813 0.042 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
30
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)