material

FeCl2
ID:

mp-571096
DOI:

10.17188/1276088

Tags: Iron chloride - hp Lawrencite High pressure experimental phase

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
-0.698 eV

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

Energy Above Hull / Atom
0.324 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
3.18 g/cm3

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

Decomposes To
FeCl3 + Fe
Band Gap
0.623 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 64831 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.

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]
CdSe (mp-2691) <1 1 0> <1 0 0> 0.000 108.6
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.000 301.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 171.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.000 108.6
GaN (mp-804) <1 0 1> <1 0 0> 0.001 152.1
Te2W (mp-22693) <1 0 1> <1 0 0> 0.001 195.5
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.001 72.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 74.9
GaAs (mp-2534) <1 0 0> <1 1 0> 0.002 301.0
PbSe (mp-2201) <1 1 0> <1 0 0> 0.002 108.6
C (mp-48) <1 1 1> <1 0 0> 0.002 304.1
Mg (mp-153) <1 0 1> <1 0 0> 0.002 152.1
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.003 352.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.004 171.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.004 108.6
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.005 352.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.006 203.2
GaN (mp-804) <1 1 0> <1 0 0> 0.006 238.9
Ge (mp-32) <1 0 0> <1 1 0> 0.007 301.0
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.008 150.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.008 108.6
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.008 195.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.008 108.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.008 130.3
Si (mp-149) <1 0 0> <1 1 0> 0.008 150.5
Al (mp-134) <1 0 0> <1 1 0> 0.009 150.5
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.009 260.7
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.009 225.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.009 21.7
InP (mp-20351) <1 1 1> <1 1 0> 0.009 188.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.009 108.6
SiC (mp-11714) <1 1 1> <1 0 1> 0.010 217.9
BN (mp-984) <0 0 1> <1 0 1> 0.010 121.1
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.010 193.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.011 139.0
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.011 156.5
CdS (mp-672) <0 0 1> <0 0 1> 0.015 139.0
PbS (mp-21276) <1 1 1> <1 1 0> 0.015 188.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.016 150.5
Ge (mp-32) <1 1 1> <0 0 1> 0.017 171.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.017 150.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.017 203.2
Mg (mp-153) <1 1 0> <0 0 1> 0.019 288.8
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.021 217.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.022 203.2
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.022 266.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.022 217.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.025 65.2
NaCl (mp-22862) <1 0 0> <1 1 0> 0.026 301.0
Ni (mp-23) <1 0 0> <0 0 1> 0.027 85.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
56 13 -0 1 0 0
13 56 -0 -1 0 0
-0 -0 0 0 0 0
1 -1 0 0 0 0
0 0 0 0 0 1
0 0 0 0 1 21
Compliance Tensor Sij (10-12Pa-1)
19.6 -4.8 45.6 -33.8 0 0
-4.8 19.6 45.6 33.8 0 0
45.6 45.6 9772 0 0 0
-33.8 33.8 0 2233.2 0 0
0 0 0 0 2233.2 -67.6
0 0 0 0 -67.6 48.6
Shear Modulus GV
11 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
342.01
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4676.71 0.00 0.00
0.00 4676.71 0.00
0.00 0.00 16.31
Dielectric Tensor εij (total)
22093.64 0.00 0.00
0.00 22093.64 -0.00
0.00 -0.00 16.61
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3123.24
Polycrystalline dielectric constant εpoly
(total)
14734.63
Refractive Index n
55.89
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.1547 0.001 3
CdIBr (mp-1025115) 0.2040 0.019 3
ZrTiSe4 (mp-570062) 0.1915 0.022 3
Li2UBr6 (mp-531472) 0.1605 0.000 3
Li2UI6 (mp-570813) 0.1524 0.000 3
LiV2OF5 (mp-765048) 0.7131 0.176 4
Ta2CrNO5 (mp-782717) 0.6867 0.068 4
SrLa6OsI12 (mp-567419) 0.6520 0.000 4
Ta2CrNO5 (mp-849666) 0.7033 0.077 4
NaLa6OsI12 (mp-569905) 0.5329 0.000 4
SnSe2 (mp-665) 0.0712 0.000 2
FeBr2 (mp-22880) 0.0166 0.282 2
YbI2 (mp-570418) 0.0838 0.000 2
ZnI2 (mp-570964) 0.0551 0.141 2
ZrS2 (mp-1186) 0.0741 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Cl
Final Energy/Atom
-4.3572 eV
Corrected Energy
-14.2997 eV
Uncorrected energy = -13.0717 eV Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV Corrected energy = -14.2997 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 64831
Submitted by
User remarks:
  • Iron chloride - hp
  • Lawrencite
  • High pressure experimental phase

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)