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Fe2C4Cl2O9

High-Entropy Materials HEA

MP-ID: mp-864958 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe2C4Cl2O9
MP-ID
mp-864958
Elements
4
Sites
34
Density
6.5266
g/cm³
Volume
190.63
ų
Cell a
14.9313
Å
Cell b
11.9737
Å
Cell c
9.0090
Å
α Angle
89.58
°
β Angle
53.31
°
γ Angle
37.11
°
Space Group
Fdd2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.35 7.1692 96.7 (0,1,-1)
14.84 5.9703 1.2 (2,2,0)
19.81 4.4824 64.4 (2,0,2)
21.17 4.1965 1.6 (1,-1,2)
24.47 3.6378 100.0 (2,3,-1)
29.93 2.9851 33.6 (4,4,0)
30.02 2.9762 5.5 (1,3,-2)
30.85 2.8989 92.8 (2,-1,3)
36.15 2.4846 30.5 (2,4,-2)
37.64 2.3897 4.5 (0,3,-3)
39.03 2.3076 6.0 (4,5,-1)
40.24 2.2412 2.7 (4,0,4)
40.97 2.2028 2.2 (3,-1,4)
42.82 2.1119 1.4 (1,4,-3)
42.91 2.1076 72.0 (3,5,-2)
43.11 2.0982 15.1 (2,-2,4)
45.58 1.9901 4.0 (6,6,0)
46.50 1.9529 9.0 (1,-3,4)
46.76 1.9428 13.8 (5,6,-1)
50.16 1.8189 9.3 (4,6,-2)
50.95 1.7923 12.5 (0,4,-4)
51.54 1.7731 34.9 (4,-1,5)
51.73 1.7673 39.1 (1,1,1)
52.93 1.7298 7.2 (2,2,1)
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Energy Properties

Formation Energy/atom
2.36686
eV/atom
Energy/atom
-3.63859
eV/atom
Energy above Hull
4.0320
eV/atom
Uncorrected Energy
-3.0095
eV/atom
Volume/atom
5.61
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.529
Element Family
Metalloid-Nonmetal
Solute Fraction
0.471
Interstitial Fraction
0.235

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1807
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8163
J/mol·K
Ω Parameter
2.0599
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.166%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5605
smaller = more stable mixing
VEC
4.588
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.536
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8517
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864958
Reference Citation

The crystal structure and related material properties of Fe2C4Cl2O9 were obtained from the Materials Project database (MP-ID: mp-864958, 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_Fe2C4Cl2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.93131672
_cell_length_b   11.97366101
_cell_length_c   9.00896276
_cell_angle_alpha   89.57885734
_cell_angle_beta   53.31137598
_cell_angle_gamma   37.10976668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2C4Cl2O9
_chemical_formula_sum   'Fe4 C8 Cl4 O18'
_cell_volume   190.63295350
_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  0.18159700  0.95858800  0.81742300  1.0
  Fe  Fe1  1  0.04239200  0.81742300  0.95858800  1.0
  Fe  Fe2  1  0.43257700  0.20760800  0.06840300  1.0
  Fe  Fe3  1  0.29141200  0.06840300  0.20760800  1.0
  C  C4  1  0.99634800  0.15375900  0.70411000  1.0
  C  C5  1  0.14578300  0.70411000  0.15375900  1.0
  C  C6  1  0.54589000  0.10421700  0.25365200  1.0
  C  C7  1  0.09624100  0.25365200  0.10421700  1.0
  C  C8  1  0.02818100  0.22537900  0.74149700  1.0
  C  C9  1  0.00494300  0.74149700  0.22537900  1.0
  C  C10  1  0.50850300  0.24505700  0.22181900  1.0
  C  C11  1  0.02462100  0.22181900  0.24505700  1.0
  Cl  Cl12  1  0.05751000  0.89879400  0.57960600  1.0
  Cl  Cl13  1  0.46409100  0.57960600  0.89879400  1.0
  Cl  Cl14  1  0.67039400  0.78590900  0.19249000  1.0
  Cl  Cl15  1  0.35120600  0.19249000  0.78590900  1.0
  O  O16  1  0.18611500  0.08749700  0.74198100  1.0
  O  O17  1  0.98440700  0.74198100  0.08749700  1.0
  O  O18  1  0.50801900  0.26559300  0.06388500  1.0
  O  O19  1  0.16250300  0.06388500  0.26559300  1.0
  O  O20  1  0.42901300  0.70341900  0.16045400  1.0
  O  O21  1  0.70711400  0.16045400  0.70341900  1.0
  O  O22  1  0.08954600  0.54288600  0.82098700  1.0
  O  O23  1  0.54658100  0.82098700  0.54288600  1.0
  O  O24  1  0.93376900  0.40411600  0.74111400  1.0
  O  O25  1  0.92100100  0.74111400  0.40411600  1.0
  O  O26  1  0.50888600  0.32899900  0.31623100  1.0
  O  O27  1  0.84588400  0.31623100  0.32899900  1.0
  O  O28  1  0.07164400  0.00711200  0.75825500  1.0
  O  O29  1  0.16298900  0.75825500  0.00711200  1.0
  O  O30  1  0.49174500  0.08701100  0.17835600  1.0
  O  O31  1  0.24288800  0.17835600  0.08701100  1.0
  O  O32  1  0.15560400  0.84439600  0.84439600  1.0
  O  O33  1  0.40560400  0.09439600  0.09439600  1.0
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