FeBiAsO

High-Entropy Materials HEA

MP-ID: mp-1022732 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

FeBiAsO

MP-ID

mp-1022732

Elements

Sites

Density

7.7677

g/cm³

Volume

152.10

Å³

Cell a

4.0160

Cell b

4.0160

Cell c

9.4305

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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
9.38	9.4305	15.7	(0,0,1)
24.09	3.6949	15.0	(1,0,1)
28.39	3.1435	6.5	(0,0,3)
29.21	3.0574	100.0	(1,0,2)
31.50	2.8398	24.9	(1,1,0)
32.94	2.7191	22.5	(1,1,1)
36.29	2.4754	15.8	(1,0,3)
36.95	2.4327	15.6	(1,1,2)
38.17	2.3576	3.7	(0,0,4)
42.92	2.1072	1.2	(1,1,3)
44.56	2.0332	5.9	(1,0,4)
45.15	2.0080	27.8	(2,0,0)
46.22	1.9640	1.7	(2,0,1)
48.25	1.8861	4.0	(0,0,5)
50.30	1.8140	27.4	(1,1,4)
51.82	1.7643	4.3	(2,1,1)
53.69	1.7072	4.5	(1,0,5)
54.20	1.6922	4.7	(2,0,3)
54.69	1.6784	35.6	(2,1,2)
58.75	1.5718	1.9	(0,0,6)
58.77	1.5711	3.1	(1,1,5)
59.25	1.5594	7.8	(2,1,3)
60.57	1.5287	4.4	(2,0,4)
63.57	1.4637	4.5	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.39447

eV/atom

Energy/atom

-5.88900

eV/atom

Energy above Hull

0.4142

eV/atom

Uncorrected Energy

-5.1533

eV/atom

Volume/atom

19.01

Å³

c/a Ratio

2.3482

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.5421

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

2.2414

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6315

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.500

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbpsy aaadoecg aaadvsbg aaaeqdkv aaafbdyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022732

Reference Citation

The crystal structure and related material properties of FeBiAsO were obtained from the Materials Project database (MP-ID: mp-1022732, 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_FeBiAsO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01601300
_cell_length_b   4.01601300
_cell_length_c   9.43049600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBiAsO
_chemical_formula_sum   'Fe2 Bi2 As2 O2'
_cell_volume   152.09843839
_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  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi2  1  0.00000000  0.50000000  0.86737500  1.0
  Bi  Bi3  1  0.50000000  0.00000000  0.13262500  1.0
  As  As4  1  0.00000000  0.50000000  0.32178200  1.0
  As  As5  1  0.50000000  0.00000000  0.67821800  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0
  O  O7  1  0.00000000  0.00000000  0.00000000  1.0

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