material

K3NaFeCl6

ID:

mp-690672

DOI:

10.17188/1284557

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Large change in volume during relaxation.
  5. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Tripotassium sodium hexachloroferrate(II) Rinneite

Material Details

Final Magnetic Moment
0.016 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
-1.461 eV

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

Energy Above Hull / Atom
0.469 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
1.77 g/cm3

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

Decomposes To
Fe + KCl + KFeCl4 + NaCl
Band Gap
0.175 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/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
InAs (mp-20305) <1 1 1> <0 1 0> 332.5
LiF (mp-1138) <1 1 0> <1 0 0> 258.3
YVO4 (mp-19133) <1 0 0> <0 1 0> 332.5
AlN (mp-661) <1 0 1> <0 1 0> 332.5
GaN (mp-804) <0 0 1> <0 1 0> 221.7
GaN (mp-804) <1 0 0> <0 1 0> 221.7
GaN (mp-804) <1 0 1> <1 0 0> 172.2
GaN (mp-804) <1 1 1> <0 1 0> 277.1
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 221.7
SiO2 (mp-6930) <1 0 1> <1 0 -1> 142.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 246.9
KCl (mp-23193) <1 1 0> <1 0 0> 172.2
DyScO3 (mp-31120) <1 1 1> <0 1 0> 277.1
LiNbO3 (mp-3731) <1 0 0> <1 0 -1> 142.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 258.3
Al (mp-134) <1 1 0> <1 0 0> 258.3
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 167.3
Ag (mp-124) <1 1 0> <0 1 0> 221.7
BN (mp-984) <0 0 1> <0 0 1> 246.9
BN (mp-984) <1 0 1> <0 1 0> 221.7
BN (mp-984) <1 1 0> <0 1 0> 166.3
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 123.5
SiC (mp-7631) <0 0 1> <0 1 0> 166.3
LiTaO3 (mp-3666) <1 0 0> <1 0 -1> 142.8
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 123.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 221.7
MoS2 (mp-1434) <1 0 0> <1 0 0> 258.3
Al (mp-134) <1 0 0> <0 0 1> 246.9
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 332.5
TeO2 (mp-2125) <0 1 1> <1 0 1> 157.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 157.9
Mg (mp-153) <0 0 1> <0 1 0> 221.7
Mg (mp-153) <1 0 0> <0 1 0> 166.3
Mg (mp-153) <1 0 1> <1 0 0> 172.2
Ni (mp-23) <1 1 0> <0 1 0> 221.7
SiC (mp-11714) <0 0 1> <0 1 0> 166.3
SiC (mp-11714) <1 0 0> <1 0 0> 258.3
SiC (mp-11714) <1 0 1> <1 0 0> 258.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 277.1
Au (mp-81) <1 1 0> <0 1 0> 221.7
WS2 (mp-224) <1 0 0> <0 1 0> 277.1
WS2 (mp-224) <1 0 1> <0 1 0> 277.1
C (mp-48) <1 1 0> <0 1 1> 135.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 277.1
ZrO2 (mp-2858) <1 0 -1> <1 0 -1> 142.8
YAlO3 (mp-3792) <1 0 0> <0 1 0> 277.1
SiC (mp-8062) <1 0 0> <0 1 0> 277.1
SiC (mp-8062) <1 1 1> <0 1 0> 166.3
CdWO4 (mp-19387) <0 1 0> <0 1 0> 332.5
MgF2 (mp-1249) <1 0 1> <1 0 1> 157.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2OsNCl5 (mp-569207) 0.7063 0.113 4
SbKrF7 (mp-30011) 0.6939 0.000 3
Dy5B2C5 (mp-18628) 0.7102 0.000 3
Na2CN2 (mp-541989) 0.7229 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: K_sv Na_pv Fe_pv Cl
Final Energy/Atom
-3.3327 eV
Corrected Energy
-73.3202 eV
-73.3202 eV = -73.3202 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 23182

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)