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FeCl3

Traditional Materials TRA

MP-ID: mp-645418 · Space group: P1 (#1)

Basic Information

Formula
FeCl3
MP-ID
mp-645418
Elements
2
Sites
8
Density
2.5239
g/cm³
Volume
213.43
ų
Cell a
3.8655
Å
Cell b
7.5240
Å
Cell c
7.6706
Å
α Angle
77.96
°
β Angle
78.40
°
γ Angle
84.69
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.01 7.3701 69.4 (0,0,1)
12.04 7.3483 25.7 (0,1,0)
15.28 5.7989 100.0 (0,1,1)
18.64 4.7607 28.1 (0,1,-1)
23.53 3.7813 48.2 (1,0,0)
24.22 3.6741 20.7 (0,2,0)
24.37 3.6526 6.6 (1,0,1)
24.83 3.5857 1.5 (0,1,2)
25.58 3.4820 23.2 (1,1,1)
25.92 3.4370 15.6 (1,1,0)
27.08 3.2922 1.6 (1,-1,0)
28.47 3.1351 9.8 (1,0,-1)
28.86 3.0939 3.1 (1,-1,1)
29.15 3.0636 6.1 (0,1,-2)
29.19 3.0589 5.7 (0,2,-1)
30.55 2.9261 15.3 (1,0,2)
30.56 2.9251 13.8 (1,-1,-1)
30.84 2.8995 5.5 (0,2,2)
31.46 2.8438 3.4 (1,1,-1)
31.90 2.8057 40.9 (1,2,1)
34.94 2.5681 37.6 (1,-2,0)
35.28 2.5442 3.3 (1,2,2)
36.23 2.4797 2.3 (0,1,3)
36.33 2.4730 10.4 (0,3,1)
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Energy Properties

Formation Energy/atom
-1.01470
eV/atom
Energy/atom
-4.51860
eV/atom
Energy above Hull
0.1515
eV/atom
Uncorrected Energy
-4.0581
eV/atom
Volume/atom
26.68
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
9.2591
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.043380
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.540
Family
Binary Alloy
Matrix Element
Cl · 0.750

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-645418
Reference Citation

The crystal structure and related material properties of FeCl3 were obtained from the Materials Project database (MP-ID: mp-645418, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_FeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86554100
_cell_length_b   7.52402576
_cell_length_c   7.67057778
_cell_angle_alpha   77.96127585
_cell_angle_beta   78.40144753
_cell_angle_gamma   84.68770751
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCl3
_chemical_formula_sum   'Fe2 Cl6'
_cell_volume   213.43360333
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.14755400  0.70208900  0.22201400  1.0
  Fe  Fe1  1  0.22558500  0.32647500  0.52975300  1.0
  Cl  Cl2  1  0.31562900  0.25982200  0.79773200  1.0
  Cl  Cl3  1  0.99892300  0.60604300  0.53172900  1.0
  Cl  Cl4  1  0.22623200  0.75079100  0.93368500  1.0
  Cl  Cl5  1  0.01250800  0.08660300  0.50712600  1.0
  Cl  Cl6  1  0.44388800  0.42396800  0.23916500  1.0
  Cl  Cl7  1  0.60742700  0.85649500  0.24069000  1.0
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