material

FeCl3

ID:

mp-676241

DOI:

10.17188/1282970

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.

Tags: Iron(III) chloride

Material Details

Final Magnetic Moment
9.995 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.104 eV

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

Energy Above Hull / Atom
0.046 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
2.20 g/cm3

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

Decomposes To
FeCl3
Band Gap
0.001 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ag (mp-124) <1 1 0> <1 1 0> 0.000 244.3
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.000 225.1
BN (mp-984) <1 0 1> <1 0 0> 0.000 201.4
Al (mp-134) <1 1 1> <1 0 1> 0.000 225.1
Cu (mp-30) <1 1 0> <1 -1 0> 0.001 203.3
Mg (mp-153) <1 1 0> <1 0 0> 0.001 201.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.001 267.5
Te2Mo (mp-602) <1 0 0> <1 -1 0> 0.001 271.1
Au (mp-81) <1 1 0> <1 1 0> 0.001 244.3
Cu (mp-30) <1 0 0> <0 0 1> 0.001 194.6
GaN (mp-804) <0 0 1> <0 1 0> 0.002 232.7
GaTe (mp-542812) <1 0 -1> <0 1 1> 0.002 227.8
GdScO3 (mp-5690) <1 0 0> <0 1 -1> 0.002 328.1
LiGaO2 (mp-5854) <1 0 1> <1 -1 1> 0.002 222.9
DyScO3 (mp-31120) <1 0 1> <1 -1 1> 0.002 222.9
TbScO3 (mp-31119) <1 0 1> <1 -1 1> 0.002 222.9
AlN (mp-661) <0 0 1> <0 1 -1> 0.002 205.1
Ge (mp-32) <1 1 0> <0 1 -1> 0.003 328.1
C (mp-48) <0 0 1> <0 1 1> 0.003 136.7
NdGaO3 (mp-3196) <1 0 0> <1 -1 -1> 0.003 216.7
KCl (mp-23193) <1 1 0> <0 1 -1> 0.003 287.1
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.003 280.9
ZnO (mp-2133) <1 0 1> <1 -1 -1> 0.003 216.7
MgF2 (mp-1249) <1 0 0> <1 -1 0> 0.003 203.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.003 278.1
SiC (mp-8062) <1 0 0> <0 1 0> 0.003 232.7
SiC (mp-7631) <1 0 1> <0 1 0> 0.004 332.5
WSe2 (mp-1821) <1 0 0> <1 -1 1> 0.004 148.6
Ni (mp-23) <1 0 0> <1 0 -1> 0.004 210.7
Au (mp-81) <1 1 1> <0 0 1> 0.004 305.9
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.004 225.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.004 162.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.004 162.9
GaTe (mp-542812) <0 0 1> <0 1 1> 0.005 227.8
GdScO3 (mp-5690) <1 0 1> <1 -1 1> 0.005 222.9
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.005 266.0
Te2W (mp-22693) <0 1 0> <1 -1 0> 0.005 271.1
CdS (mp-672) <1 0 1> <1 -1 -1> 0.005 288.9
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.005 140.5
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.005 300.1
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.005 365.7
MgF2 (mp-1249) <0 0 1> <1 -1 -1> 0.005 216.7
CdWO4 (mp-19387) <0 1 1> <1 -1 -1> 0.006 288.9
Mg (mp-153) <1 1 1> <1 -1 1> 0.006 148.6
Mg (mp-153) <1 0 0> <0 1 -1> 0.006 287.1
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.006 225.1
LaAlO3 (mp-2920) <0 0 1> <0 1 -1> 0.007 205.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.007 194.6
GaAs (mp-2534) <1 1 0> <0 1 -1> 0.007 328.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.007 267.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 1 -0 -0 0
1 2 0 -0 0 0
1 0 23 -0 -0 -0
-0 -0 -0 0 0 0
-0 0 -0 0 0 -0
0 0 -0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
459 -300.4 -16 -132.7 200.5 -200.1
-300.4 819.3 6 390.9 -477.8 108.1
-16 6 44.4 4.7 12.7 7.9
-132.7 390.9 4.7 4355.9 -618.8 8.8
200.5 -477.8 12.7 -618.8 3737.1 71.1
-200.1 108.1 7.9 8.8 71.1 1596.5
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
19.59
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Cl
Final Energy/Atom
-4.1594 eV
Corrected Energy
-33.2752 eV
-33.2752 eV = -33.2752 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151400

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)