material

CsFeCl3

ID:

mp-29400

DOI:

10.17188/1203776


Tags: Cesium trichloroferrate(II)

Material Details

Final Magnetic Moment
8.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.636 eV

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

Energy Above Hull / Atom
0.006 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
3.44 g/cm3

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

Decomposes To
CsFeCl4 + CsCl + Fe
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
KCl (mp-23193) <1 0 0> <0 0 1> -0.015 243.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.014 341.0
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -0.007 341.0
TePb (mp-19717) <1 1 0> <0 0 1> -0.006 243.6
C (mp-48) <0 0 1> <0 0 1> 0.000 194.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 341.0
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.001 327.8
Mg (mp-153) <0 0 1> <0 0 1> 0.002 341.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.005 194.9
CdSe (mp-2691) <1 1 0> <1 0 1> 0.006 327.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.007 243.6
GaSb (mp-1156) <1 1 0> <1 0 1> 0.007 327.8
Ni (mp-23) <1 1 0> <1 0 1> 0.008 262.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.009 194.9
PbSe (mp-2201) <1 1 0> <1 0 1> 0.009 327.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.009 341.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 341.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.011 327.8
SiC (mp-11714) <1 0 1> <1 1 0> 0.012 227.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.012 307.1
C (mp-66) <1 1 0> <1 0 1> 0.013 327.8
BN (mp-984) <0 0 1> <0 0 1> 0.014 48.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.015 303.9
Mg (mp-153) <1 0 0> <1 0 0> 0.016 219.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.016 194.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.016 194.9
GaN (mp-804) <1 0 0> <1 0 0> 0.017 219.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.017 341.0
Ni (mp-23) <1 0 0> <1 0 1> 0.017 196.7
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.017 327.8
C (mp-48) <1 1 0> <1 1 0> 0.020 303.9
InAs (mp-20305) <1 1 0> <1 0 1> 0.020 327.8
GaN (mp-804) <0 0 1> <1 0 0> 0.021 350.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.021 262.2
C (mp-48) <1 0 0> <1 0 0> 0.028 175.5
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.029 262.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.029 219.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.029 303.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.031 194.9
Al (mp-134) <1 1 1> <0 0 1> 0.031 194.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.031 341.0
Ag (mp-124) <1 0 0> <1 0 0> 0.032 307.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.034 146.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.036 243.6
CdS (mp-672) <1 0 0> <1 0 1> 0.038 262.2
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.048 196.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.049 194.9
BN (mp-984) <1 0 1> <1 0 0> 0.050 307.1
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.052 327.8
AlN (mp-661) <1 0 0> <1 0 0> 0.054 219.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 14 8 0 0 0
14 17 8 0 0 0
8 8 35 0 0 0
0 -0 0 6 0 0
-0 -0 0 0 6 -0
0 0 0 0 -0 2
Compliance Tensor Sij (10-12Pa-1)
154.3 -117.9 -8.2 0 0 0
-117.9 154.3 -8.2 0 0 0
-8.2 -8.2 32.3 0 0 0
0 0 0 178.7 0 0
0 0 0 0 178.7 0
0 0 0 0 0 544.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
3.15
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cl Fe_pv Cs_sv
Final Energy/Atom
-4.2515 eV
Corrected Energy
-42.5146 eV
-42.5146 eV = -42.5146 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 300249

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)