FeBi2Pd3O8

High-Entropy Materials HEA

MP-ID: mp-3296615 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

FeBi2Pd3O8

MP-ID

mp-3296615

Elements

Sites

Density

8.7058

g/cm³

Volume

175.68

Å³

Cell a

5.6109

Cell b

6.0211

Cell c

6.4123

α Angle

113.68

β Angle

96.70

γ Angle

111.41

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
15.87	5.5856	8.4	(0,0,1)
17.39	5.1006	10.8	(0,1,-1)
17.85	4.9686	4.0	(1,0,0)
18.04	4.9166	9.4	(0,1,0)
18.78	4.7243	12.8	(1,-1,0)
19.91	4.4584	20.2	(1,0,-1)
22.52	3.9490	5.6	(1,-1,1)
26.68	3.3409	65.9	(1,-1,-1)
27.31	3.2657	83.5	(1,1,-1)
27.46	3.2476	59.5	(1,0,1)
28.16	3.1685	75.1	(0,1,-2)
29.41	3.0372	100.0	(0,1,1)
30.47	2.9339	92.6	(1,-2,1)
30.84	2.8995	82.6	(1,1,0)
31.53	2.8374	84.5	(1,0,-2)
31.96	2.7999	36.4	(0,2,-1)
32.05	2.7928	25.1	(0,0,2)
32.18	2.7815	23.7	(2,-1,0)
32.51	2.7541	67.1	(1,-2,0)
32.62	2.7453	21.2	(1,1,-2)
34.45	2.6033	67.7	(1,-1,2)
34.69	2.5856	98.9	(2,0,-1)
34.96	2.5667	69.8	(2,-1,-1)
35.19	2.5503	54.1	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.07403

eV/atom

Energy/atom

-18.79400

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7940

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

1.1428

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7912

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

19.2944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6798

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.303

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296615

Reference Citation

The crystal structure and related material properties of FeBi2Pd3O8 were obtained from the Materials Project database (MP-ID: mp-3296615, 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_FeBi2Pd3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61088525
_cell_length_b   6.02105970
_cell_length_c   6.41230011
_cell_angle_alpha   113.67713684
_cell_angle_beta   96.70210230
_cell_angle_gamma   111.40627486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBi2Pd3O8
_chemical_formula_sum   'Fe1 Bi2 Pd3 O8'
_cell_volume   175.68264392
_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
  Fe  Fe0  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi1  1  0.85339686  0.23618529  0.63861492  1.0
  Bi  Bi2  1  0.14660314  0.76381471  0.36138508  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.00000000  1.0
  Pd  Pd5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.62365829  0.39580647  0.21515359  1.0
  O  O7  1  0.37634171  0.60419353  0.78484641  1.0
  O  O8  1  0.85409437  0.64313527  0.99362366  1.0
  O  O9  1  0.14590563  0.35686473  0.00637634  1.0
  O  O10  1  0.52600658  0.88756887  0.25856469  1.0
  O  O11  1  0.47399342  0.11243113  0.74143531  1.0
  O  O12  1  0.84570185  0.85954333  0.64290119  1.0
  O  O13  1  0.15429815  0.14045667  0.35709881  1.0

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