LaCrReO6

High-Entropy Materials HEA

MP-ID: mp-1040835 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaCrReO6

MP-ID

mp-1040835

Elements

Sites

Density

6.7356

g/cm³

Volume

116.63

Å³

Cell a

5.4923

Cell b

5.4895

Cell c

5.4783

α Angle

60.00

β Angle

120.05

γ Angle

89.93

Space Group

Point Group

Crystal System

Triclinic

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
19.82	4.4788	100.0	(1,0,-1)
19.82	4.4784	96.5	(0,1,0)
19.82	4.4784	94.6	(1,0,0)
19.84	4.4758	96.6	(0,1,1)
22.89	3.8849	35.9	(1,1,0)
22.92	3.8804	35.6	(1,-1,-1)
22.99	3.8685	34.6	(0,0,1)
32.61	2.7462	88.8	(2,0,-1)
32.62	2.7448	91.5	(0,2,1)
32.66	2.7419	91.0	(1,1,-1)
32.68	2.7405	91.7	(1,1,1)
32.68	2.7401	91.8	(1,-1,0)
32.69	2.7391	92.3	(1,-1,-2)
38.44	2.3421	15.3	(2,1,-1)
38.44	2.3416	15.8	(1,2,0)
38.44	2.3416	21.6	(2,1,0)
38.46	2.3408	19.1	(1,2,1)
38.47	2.3400	20.6	(2,-1,-1)
38.48	2.3398	14.2	(2,-1,-2)
38.48	2.3396	20.9	(1,-2,-1)
38.49	2.3389	16.3	(1,-2,-2)
38.56	2.3348	17.3	(0,1,-1)
38.57	2.3345	22.6	(1,0,-2)
38.57	2.3343	13.8	(1,0,1)

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Energy Properties

Formation Energy/atom

-2.61422

eV/atom

Energy/atom

-8.91699

eV/atom

Energy above Hull

0.1103

eV/atom

Uncorrected Energy

-8.2369

eV/atom

Volume/atom

12.96

Å³

c/a Ratio

0.9975

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017150

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

3.6053

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.826%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9102

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachfsi aaadypqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040835

Reference Citation

The crystal structure and related material properties of LaCrReO6 were obtained from the Materials Project database (MP-ID: mp-1040835, 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_LaCrReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49230386
_cell_length_b   5.48953430
_cell_length_c   5.47829141
_cell_angle_alpha   59.99942903
_cell_angle_beta   120.05113069
_cell_angle_gamma   89.93379111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrReO6
_chemical_formula_sum   'La1 Cr1 Re1 O6'
_cell_volume   116.63473967
_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
  La  La0  1  0.75534800  0.26031900  0.50135700  1.0
  Cr  Cr1  1  0.00083200  0.51031900  0.99962200  1.0
  Re  Re2  1  0.50137500  0.00990400  0.00116500  1.0
  O  O3  1  0.30615700  0.25351700  0.50758300  1.0
  O  O4  1  0.23050800  0.28247400  0.94998300  1.0
  O  O5  1  0.76295600  0.72843700  0.05111200  1.0
  O  O6  1  0.22510700  0.79333800  0.95610500  1.0
  O  O7  1  0.77002200  0.23364300  0.04089600  1.0
  O  O8  1  0.70793300  0.76946100  0.49259000  1.0

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