material

FeCl2

ID:

mp-23229

DOI:

10.17188/1199348


Tags: Lawrencite Iron chloride - high-pressure phase Iron chloride Iron chloride - HP

Material Details

Final Magnetic Moment
4.000 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
-1.109 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
2.93 g/cm3

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

Decomposes To
Stable
Band Gap
0.036 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 139.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 172.1
Cu (mp-30) <1 1 1> <0 0 1> 0.002 204.4
Ge (mp-32) <1 1 1> <0 0 1> 0.002 172.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 204.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.006 172.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.007 282.1
C (mp-48) <1 1 0> <0 0 1> 0.009 333.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.012 204.4
Ni (mp-23) <1 1 0> <1 0 0> 0.013 70.5
Mg (mp-153) <1 1 1> <0 0 1> 0.016 150.6
Ni (mp-23) <1 0 0> <0 0 1> 0.018 86.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.019 75.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.021 268.9
Mg (mp-153) <1 1 0> <0 0 1> 0.022 290.5
Al (mp-134) <1 0 0> <1 1 0> 0.027 244.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.029 355.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.030 75.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.032 75.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.033 204.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.040 333.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.040 75.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.044 182.9
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.048 245.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.049 204.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.051 211.6
Si (mp-149) <1 1 1> <0 0 1> 0.053 204.4
CdS (mp-672) <0 0 1> <0 0 1> 0.053 139.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.053 96.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.054 282.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.056 258.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.057 204.4
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.062 268.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.064 279.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.066 211.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.066 225.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.069 279.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.076 279.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.076 211.6
Mg (mp-153) <1 0 1> <0 0 1> 0.077 204.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.077 225.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.078 204.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.078 355.0
GaN (mp-804) <1 1 1> <0 0 1> 0.081 150.6
SiC (mp-7631) <1 1 0> <0 0 1> 0.081 161.4
BN (mp-984) <1 1 0> <0 0 1> 0.082 268.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.082 129.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.083 211.6
Au (mp-81) <1 0 0> <0 0 1> 0.086 193.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.086 225.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 16 2 -0 -0 0
16 59 2 0 0 0
2 2 5 0 -0 0
-0 0 0 1 0 0
-0 0 -0 0 1 -0
0 0 0 0 -0 22
Compliance Tensor Sij (10-12Pa-1)
18.3 -4.7 -4.1 4.3 0 0
-4.7 18.3 -4.1 -4.3 0 0
-4.1 -4.1 198.4 0 0 0
4.3 -4.3 0 1506.2 0 0
0 0 0 0 1506.2 8.6
0 0 0 0 8.6 46.1
Shear Modulus GV
12 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
36.98
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cl Fe_pv
Final Energy/Atom
-4.7654 eV
Corrected Energy
-14.2962 eV
-14.2962 eV = -14.2962 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27810
  • 4059
  • 44397
  • 64830

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)