BaEuFe2O5

高熵材料 HEA

MP-ID: mp-639347 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

BaEuFe2O5

MP-ID

mp-639347

Elements

Sites

Density

6.5025

g/cm³

Volume

122.83

Å³

Cell a

3.9731

Cell b

3.9923

Cell c

7.7438

α Angle

89.86

β Angle

89.83

γ Angle

89.67

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

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
11.43	7.7438	7.1	(0,0,1)
22.27	3.9922	35.3	(0,1,0)
22.38	3.9730	34.9	(1,0,0)
22.97	3.8719	23.5	(0,0,2)
25.07	3.5519	1.6	(0,1,1)
25.12	3.5449	1.8	(0,1,-1)
25.16	3.5392	1.6	(1,0,1)
25.22	3.5306	1.7	(1,0,-1)
31.68	2.8241	87.0	(1,1,0)
31.87	2.8081	85.7	(1,-1,0)
32.17	2.7828	100.0	(0,1,2)
32.23	2.7770	99.4	(1,0,2)
32.25	2.7760	99.3	(0,1,-2)
32.33	2.7688	98.6	(1,0,-2)
34.75	2.5813	2.6	(0,0,3)
39.42	2.2859	21.1	(1,1,2)
39.57	2.2775	20.7	(1,1,-2)
39.64	2.2736	20.7	(1,-1,2)
39.66	2.2728	20.7	(1,-1,-2)
41.62	2.1700	1.4	(0,1,3)
41.67	2.1675	1.4	(1,0,3)
41.72	2.1652	1.4	(0,1,-3)
41.79	2.1616	1.4	(1,0,-3)
45.44	1.9961	58.3	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.36218

eV/atom

Energy/atom

-8.34962

eV/atom

Energy above Hull

0.0737

eV/atom

Uncorrected Energy

-7.4666

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

1.9491

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.8415

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.128970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0315

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadohiw aaadvqgv aaaecmfm aaaeqdyt aaafbdoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639347

Reference Citation

The crystal structure and related material properties of BaEuFe2O5 were obtained from the Materials Project database (MP-ID: mp-639347, 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_BaEuFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97308729
_cell_length_b   3.99225787
_cell_length_c   7.74381045
_cell_angle_alpha   89.85973217
_cell_angle_beta   89.82824116
_cell_angle_gamma   89.67442042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaEuFe2O5
_chemical_formula_sum   'Ba1 Eu1 Fe2 O5'
_cell_volume   122.82624069
_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
  Ba  Ba0  1  0.00065500  0.00081900  0.98901900  1.0
  Eu  Eu1  1  0.99954100  0.99942700  0.50324200  1.0
  Fe  Fe2  1  0.50067800  0.50048600  0.24982400  1.0
  Fe  Fe3  1  0.50018500  0.49999300  0.73807100  1.0
  O  O4  1  0.50000800  0.00099900  0.70160700  1.0
  O  O5  1  0.49978800  0.99927100  0.30466900  1.0
  O  O6  1  0.00131900  0.50009300  0.70202900  1.0
  O  O7  1  0.99915600  0.49975600  0.30483500  1.0
  O  O8  1  0.49866900  0.49915600  0.00670400  1.0

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