Eu4I2O3F

High-Entropy Materials HEA

MP-ID: mp-3252556 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Eu4I2O3F

MP-ID

mp-3252556

Elements

Sites

Density

6.6343

g/cm³

Volume

232.44

Å³

Cell a

7.3363

Cell b

7.3363

Cell c

5.8805

α Angle

90.00

β Angle

90.00

γ Angle

132.74

Space Group

C222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
13.17	6.7212	3.7	(1,-1,0)
29.30	3.0480	100.0	(2,-1,1)
30.40	2.9405	18.9	(1,1,0)
30.40	2.9402	18.9	(0,0,2)
40.25	2.2404	9.1	(3,-3,0)
43.53	2.0792	19.3	(1,1,2)
51.26	1.7821	6.0	(2,-4,0)
51.26	1.7821	6.0	(4,-2,0)
51.27	1.7820	11.9	(3,-3,2)
53.34	1.7177	18.1	(3,0,1)
53.34	1.7175	18.1	(2,-1,3)
60.78	1.5240	5.4	(2,-4,2)
60.78	1.5240	5.4	(4,-2,2)
63.25	1.4703	3.0	(2,2,0)
63.26	1.4701	3.0	(0,0,4)
66.52	1.4057	4.8	(4,-5,1)
66.52	1.4057	4.8	(5,-4,1)
71.21	1.3242	3.7	(0,3,3)
71.21	1.3242	3.7	(3,0,3)
71.78	1.3150	3.2	(2,2,2)
71.79	1.3149	3.2	(1,1,4)
77.68	1.2292	1.3	(1,-5,0)
77.68	1.2292	1.3	(5,-1,0)
77.69	1.2291	2.6	(3,-3,4)

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Energy Properties

Formation Energy/atom

-2.99750

eV/atom

Energy/atom

-25.42195

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4220

eV/atom

Volume/atom

23.24

Å³

c/a Ratio

0.8016

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.116160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Eu · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0779

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252556

Reference Citation

The crystal structure and related material properties of Eu4I2O3F were obtained from the Materials Project database (MP-ID: mp-3252556, 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

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Raw CIF Data

# generated using pymatgen
data_Eu4I2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33625508
_cell_length_b   7.33625580
_cell_length_c   5.88045898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.74070737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Eu4I2O3F
_chemical_formula_sum   'Eu4 I2 O3 F1'
_cell_volume   232.44063651
_cell_formula_units_Z   1
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
  Eu  Eu0  1  0.42773982  0.59353704  0.26065844  1.0
  Eu  Eu1  1  0.59353704  0.42773982  0.73934156  1.0
  Eu  Eu2  1  0.07226018  0.90646296  0.26065844  1.0
  Eu  Eu3  1  0.90646296  0.07226018  0.73934156  1.0
  I  I4  1  0.75000000  0.25000000  0.24965492  1.0
  I  I5  1  0.25000000  0.75000000  0.75034508  1.0
  O  O6  1  0.75000000  0.75000000  0.00000000  1.0
  O  O7  1  0.25000000  0.25000000  0.50000000  1.0
  O  O8  1  0.75000000  0.75000000  0.50000000  1.0
  F  F9  1  0.25000000  0.25000000  0.00000000  1.0

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