material

KCl
ID:

mp-23193
DOI:

10.17188/1199313

Tags: High pressure experimental phase Potassium chloride Sylvine

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
-2.249 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
1.90 g/cm3

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

Decomposes To
Stable
Band Gap
5.045 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 18014 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

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]
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 70.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 283.4
Al (mp-134) <1 0 0> <1 0 0> 0.002 81.8
BN (mp-984) <0 0 1> <1 1 1> 0.002 70.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 231.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 163.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 327.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.005 70.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.008 231.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.008 327.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.009 173.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.009 283.4
Au (mp-81) <1 1 1> <1 1 1> 0.010 212.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 81.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.012 327.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.012 212.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 173.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.013 163.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.013 245.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 327.2
GaN (mp-804) <0 0 1> <1 0 0> 0.016 286.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.021 163.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.024 163.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.024 115.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.025 212.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.025 245.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.026 173.5
Ag (mp-124) <1 1 1> <1 1 1> 0.029 212.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.036 163.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.037 283.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.041 173.5
C (mp-66) <1 1 1> <1 1 1> 0.043 283.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.044 173.5
Ge (mp-32) <1 0 0> <1 0 0> 0.048 163.6
C (mp-66) <1 0 0> <1 0 0> 0.050 163.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.052 173.5
Ni (mp-23) <1 1 0> <1 0 0> 0.052 327.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.058 173.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.060 286.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.060 286.3
CdS (mp-672) <0 0 1> <1 1 0> 0.066 231.4
Mg (mp-153) <0 0 1> <1 1 0> 0.073 173.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.076 283.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.078 204.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.078 81.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.081 327.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.083 141.7
Ni (mp-23) <1 1 1> <1 1 1> 0.090 283.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.094 81.8
Mg (mp-153) <1 0 0> <1 0 0> 0.095 204.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
36 6 6 0 0 0
6 36 6 0 0 0
6 6 36 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
29.5 -4.2 -4.2 0 0 0
-4.2 29.5 -4.2 0 0 0
-4.2 -4.2 29.5 0 0 0
0 0 0 149.8 0 0
0 0 0 0 149.8 0
0 0 0 0 0 149.8
Shear Modulus GV
10 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.28 -0.00 0.00
-0.00 2.28 0.00
0.00 0.00 2.28
Dielectric Tensor εij (total)
5.58 -0.00 0.00
-0.00 5.58 0.00
0.00 0.00 5.58
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.28
Polycrystalline dielectric constant εpoly
(total)
5.58
Refractive Index n
1.51
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.431 32.616 0.907 7.386
pack_evans_james -3.431 32.618 0.100 3.799
vinet -3.432 32.591 0.927 5.828
tait -3.431 32.592 0.102 5.957
birch_euler -3.431 32.610 0.114 0.819
pourier_tarantola -3.432 32.582 0.018 2.851
birch_lagrange -3.434 32.608 0.066 6.401
murnaghan -3.431 32.656 0.098 3.645
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
TiH (mp-1060435) 0.0000 0.044 2
USe (mp-911057) 0.0000 0.146 2
TcC (mp-1009876) 0.0000 0.650 2
TcC (mp-1009837) 0.0000 0.650 2
MgCd (mp-1039157) 0.0000 0.249 2
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 1
Na (mp-1093989) 0.0000 1.074 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Cl
Final Energy/Atom
-3.4307 eV
Corrected Energy
-7.4754 eV
Uncorrected energy = -6.8614 eV Composition-based energy adjustment (-0.614 eV/atom x 1.0 atoms) = -0.6140 eV Corrected energy = -7.4754 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 240508
  • 240509
  • 240513
  • 240528
  • 240526
  • 162799
  • 240502
  • 240505
  • 240520
  • 240529
  • 22156
  • 52242
  • 53825
  • 240527
  • 240511
  • 240519
  • 187219
  • 18014
  • 240507
  • 240524
  • 240525
  • 154214
  • 28938
  • 240506
  • 240503
  • 240522
  • 240515
  • 240521
  • 240523
  • 240518
  • 240504
  • 240530
  • 44281
  • 240510
  • 240512
  • 165593
  • 240516
  • 53841
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium chloride
  • Sylvine

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)