LaFeReO6

High-Entropy Materials HEA

MP-ID: mp-1043955 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaFeReO6

MP-ID

mp-1043955

Elements

Sites

Density

6.5156

g/cm³

Volume

243.11

Å³

Cell a

5.6016

Cell b

5.5321

Cell c

9.5614

α Angle

55.13

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
15.82	5.6016	1.7	(1,0,0)
19.47	4.5588	100.0	(1,0,1)
19.56	4.5391	47.3	(0,1,0)
19.72	4.5031	52.7	(0,1,2)
22.59	3.9361	41.2	(1,1,1)
22.67	3.9225	18.8	(0,0,2)
25.25	3.5266	2.7	(1,1,0)
25.38	3.5096	2.6	(1,1,2)
27.77	3.2131	3.3	(1,0,2)
31.95	2.8008	44.4	(2,0,0)
32.12	2.7868	95.2	(1,1,-1)
32.32	2.7701	94.0	(1,1,3)
32.37	2.7660	47.0	(0,2,2)
33.99	2.6377	3.5	(2,0,1)
35.94	2.4988	6.7	(2,1,1)
37.74	2.3836	16.4	(2,1,0)
37.83	2.3783	12.1	(2,1,2)
37.93	2.3719	7.0	(0,1,-2)
37.97	2.3699	22.1	(1,2,1)
37.97	2.3695	15.1	(1,0,3)
38.14	2.3596	11.7	(1,2,3)
38.19	2.3565	12.3	(0,1,4)
41.58	2.1721	1.1	(1,1,4)
42.84	2.1111	1.3	(2,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.42708

eV/atom

Energy/atom

-8.59840

eV/atom

Energy above Hull

0.1065

eV/atom

Uncorrected Energy

-7.8897

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.7069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032910

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

3.0280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.766%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8876

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkjg aaadxdzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043955

Reference Citation

The crystal structure and related material properties of LaFeReO6 were obtained from the Materials Project database (MP-ID: mp-1043955, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaFeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60159300
_cell_length_b   5.53210200
_cell_length_c   9.56142024
_cell_angle_alpha   55.13412958
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeReO6
_chemical_formula_sum   'La2 Fe2 Re2 O12'
_cell_volume   243.10773337
_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  0.29798000  0.23678100  0.75382700  1.0
  La  La1  1  0.70202000  0.23678100  0.25382700  1.0
  Fe  Fe2  1  0.75508700  0.99694200  0.00073900  1.0
  Fe  Fe3  1  0.24491300  0.99694200  0.50073900  1.0
  Re  Re4  1  0.76074100  0.49917100  0.50047600  1.0
  Re  Re5  1  0.23925900  0.49917100  0.00047600  1.0
  O  O6  1  0.25885600  0.31154400  0.23745800  1.0
  O  O7  1  0.46228300  0.21648000  0.02542200  1.0
  O  O8  1  0.49109900  0.74242800  0.47236400  1.0
  O  O9  1  0.50890100  0.74242800  0.97236400  1.0
  O  O10  1  0.53771700  0.21648000  0.52542200  1.0
  O  O11  1  0.74114400  0.31154400  0.73745800  1.0
  O  O12  1  0.75971400  0.65954400  0.26269000  1.0
  O  O13  1  0.94977000  0.81003400  0.46170900  1.0
  O  O14  1  0.97099800  0.26686600  0.03512600  1.0
  O  O15  1  0.02900200  0.26686600  0.53512600  1.0
  O  O16  1  0.05023000  0.81003400  0.96170900  1.0
  O  O17  1  0.24028600  0.65954400  0.76269000  1.0

Get direct link