Fe2C4Cl2O9

高熵材料 HEA

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

Materials Project API

Basic Information

Formula

Fe2C4Cl2O9

MP-ID

mp-864958

Elements

Sites

Density

6.5266

g/cm³

Volume

190.63

Å³

Cell a

14.9313

Cell b

11.9737

Cell c

9.0090

α Angle

89.58

β Angle

53.31

γ Angle

37.11

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

0.6034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.235

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

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadwyky

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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