Eu2IOF

High-Entropy Materials HEA

MP-ID: mp-3247872 · Space group: Cmme (#67)

Materials Project API

Basic Information

Formula

Eu2IOF

MP-ID

mp-3247872

Elements

Sites

Density

6.6034

g/cm³

Volume

234.28

Å³

Cell a

7.2823

Cell b

7.2822

Cell c

5.9369

α Angle

90.00

β Angle

90.00

γ Angle

131.92

Space Group

Cmme

Point Group

mmm

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
13.31	6.6505	3.9	(1,-1,0)
14.92	5.9369	2.5	(0,0,1)
22.21	4.0024	1.1	(1,0,1)
22.21	4.0024	1.1	(0,1,1)
29.30	3.0479	100.0	(2,-1,1)
29.30	3.0479	100.0	(1,-2,1)
30.11	2.9685	36.9	(0,0,2)
30.12	2.9669	39.7	(1,1,0)
39.57	2.2777	2.0	(2,-1,2)
39.57	2.2777	2.0	(1,-2,2)
40.70	2.2168	17.3	(3,-3,0)
40.75	2.2145	1.7	(2,-2,2)
40.76	2.2138	1.0	(3,-1,0)
40.76	2.2138	1.0	(1,-3,0)
43.11	2.0985	39.1	(1,1,2)
45.85	1.9790	1.5	(0,0,3)
51.45	1.7762	22.4	(3,-3,2)
51.46	1.7759	11.9	(4,-2,0)
51.46	1.7758	11.9	(2,-4,0)
52.97	1.7287	16.5	(2,-1,3)
52.97	1.7287	16.5	(1,-2,3)
52.99	1.7281	18.9	(3,0,1)
52.99	1.7281	18.9	(0,3,1)
55.84	1.6463	1.5	(1,1,3)

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Energy Properties

Formation Energy/atom

-3.05430

eV/atom

Energy/atom

-25.19410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1941

eV/atom

Volume/atom

23.43

Å³

c/a Ratio

0.8153

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.119510

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

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1384

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247872

Reference Citation

The crystal structure and related material properties of Eu2IOF were obtained from the Materials Project database (MP-ID: mp-3247872, 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_Eu2IOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28226796
_cell_length_b   7.28220343
_cell_length_c   5.93689801
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   131.91556593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Eu2IOF
_chemical_formula_sum   'Eu4 I2 O2 F2'
_cell_volume   234.28145515
_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
  Eu  Eu0  1  0.41150883  0.58850116  0.22555348  1.0
  Eu  Eu1  1  0.58849117  0.41149884  0.77444652  1.0
  Eu  Eu2  1  0.08849117  0.91149884  0.22555348  1.0
  Eu  Eu3  1  0.91150883  0.08850116  0.77444652  1.0
  I  I4  1  0.75000000  0.25000000  0.25155114  1.0
  I  I5  1  0.25000000  0.75000000  0.74844886  1.0
  O  O6  1  0.25000000  0.25000000  0.99999588  1.0
  O  O7  1  0.75000000  0.75000000  0.00000412  1.0
  F  F8  1  0.25000000  0.25000000  0.49999795  1.0
  F  F9  1  0.75000000  0.75000000  0.50000205  1.0

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