LaFeBiO6

High-Entropy Materials HEA

MP-ID: mp-1044028 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaFeBiO6

MP-ID

mp-1044028

Elements

Sites

Density

6.2014

g/cm³

Volume

267.62

Å³

Cell a

5.9566

Cell b

5.6256

Cell c

9.7387

α Angle

55.09

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
18.58	4.7748	98.2	(1,0,1)
19.24	4.6134	55.0	(0,1,0)
19.36	4.5849	50.3	(0,1,2)
21.73	4.0899	53.7	(1,1,1)
22.26	3.9932	22.7	(0,0,2)
24.40	3.6474	7.1	(1,1,0)
24.50	3.6333	6.7	(1,1,2)
26.88	3.3168	13.7	(1,0,2)
30.00	2.9783	41.8	(2,0,0)
31.23	2.8640	100.0	(1,1,-1)
31.38	2.8504	97.8	(1,1,3)
31.81	2.8128	51.3	(0,2,2)
32.07	2.7906	9.1	(2,0,1)
34.06	2.6322	26.3	(2,1,1)
35.89	2.5022	10.3	(2,1,0)
35.96	2.4976	18.3	(2,1,2)
36.99	2.4304	18.9	(1,0,3)
37.03	2.4277	12.3	(1,2,1)
37.16	2.4194	25.1	(1,2,3)
37.27	2.4124	14.5	(0,1,-2)
37.47	2.4002	6.6	(0,1,4)
37.68	2.3874	3.6	(2,0,2)
39.05	2.3067	1.0	(0,2,0)
40.34	2.2360	3.0	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.66651

eV/atom

Energy/atom

-6.88694

eV/atom

Energy above Hull

0.4050

eV/atom

Uncorrected Energy

-6.1783

eV/atom

Volume/atom

14.87

Å³

c/a Ratio

1.6349

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0035

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

3.4947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.525%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8743

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkmd aaadafxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044028

Reference Citation

The crystal structure and related material properties of LaFeBiO6 were obtained from the Materials Project database (MP-ID: mp-1044028, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LaFeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95663300
_cell_length_b   5.62563000
_cell_length_c   9.73864641
_cell_angle_alpha   55.09175266
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeBiO6
_chemical_formula_sum   'La2 Fe2 Bi2 O12'
_cell_volume   267.62166715
_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
  La  La0  1  0.17658500  0.73420300  0.25061500  1.0
  La  La1  1  0.82341500  0.73420300  0.75061500  1.0
  Fe  Fe2  1  0.72553500  0.99325600  0.00029900  1.0
  Fe  Fe3  1  0.27446500  0.99325600  0.50029900  1.0
  Bi  Bi4  1  0.71717400  0.49314500  0.49966800  1.0
  Bi  Bi5  1  0.28282600  0.49314500  0.99966800  1.0
  O  O6  1  0.22466700  0.82443200  0.73989800  1.0
  O  O7  1  0.02928400  0.24688700  0.97042700  1.0
  O  O8  1  0.02197500  0.70126300  0.52519400  1.0
  O  O9  1  0.97802500  0.70126300  0.02519400  1.0
  O  O10  1  0.97071600  0.24688700  0.47042700  1.0
  O  O11  1  0.77533300  0.82443200  0.23989800  1.0
  O  O12  1  0.73856000  0.14175900  0.75975700  1.0
  O  O13  1  0.54514400  0.75814400  0.55466300  1.0
  O  O14  1  0.57407400  0.34632600  0.94966700  1.0
  O  O15  1  0.42592600  0.34632600  0.44966700  1.0
  O  O16  1  0.45485600  0.75814400  0.05466300  1.0
  O  O17  1  0.26144000  0.14175900  0.25975700  1.0

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