LaZnFeNiO6

High-Entropy Materials HEA

MP-ID: mp-1044026 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaZnFeNiO6

MP-ID

mp-1044026

Elements

Sites

Density

6.2085

g/cm³

Volume

221.91

Å³

Cell a

5.4641

Cell b

5.3035

Cell c

9.3000

α Angle

55.43

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
19.96	4.4479	14.4	(1,0,1)
20.34	4.3670	7.8	(0,1,0)
20.40	4.3530	7.1	(0,1,2)
23.23	3.8289	5.5	(0,0,2)
23.38	3.8056	7.5	(1,1,1)
26.12	3.4113	4.1	(1,1,0)
26.17	3.4046	4.1	(1,1,2)
32.78	2.7320	46.3	(2,0,0)
33.15	2.7025	100.0	(1,1,-1)
33.23	2.6959	98.8	(1,1,3)
33.80	2.6517	41.4	(0,2,2)
34.87	2.5732	4.3	(2,0,1)
38.88	2.3161	3.1	(2,1,0)
38.92	2.3140	3.6	(2,1,2)
38.94	2.3127	3.9	(1,0,3)
39.11	2.3031	3.0	(0,1,-2)
39.22	2.2970	2.4	(0,1,4)
39.53	2.2797	6.9	(1,2,1)
39.60	2.2757	7.6	(1,2,3)
40.56	2.2239	12.3	(2,0,2)
41.35	2.1835	5.1	(0,2,0)
41.49	2.1765	5.2	(0,2,4)
42.60	2.1223	1.9	(1,1,-2)
42.70	2.1175	2.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.91106

eV/atom

Energy/atom

-6.92443

eV/atom

Energy above Hull

0.1251

eV/atom

Uncorrected Energy

-6.0325

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.7020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2057

J/mol·K

Ω Parameter

1.9605

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.407%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9125

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.995

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachkmj aaadruzm aaaegcdg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044026

Reference Citation

The crystal structure and related material properties of LaZnFeNiO6 were obtained from the Materials Project database (MP-ID: mp-1044026, 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_LaZnFeNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46406100
_cell_length_b   5.30349500
_cell_length_c   9.29999798
_cell_angle_alpha   55.42829954
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZnFeNiO6
_chemical_formula_sum   'La2 Zn2 Fe2 Ni2 O12'
_cell_volume   221.91172427
_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  0.21825300  0.74179700  0.24978600  1.0
  La  La1  1  0.78174700  0.74179700  0.74978600  1.0
  Zn  Zn2  1  0.71094700  0.27571700  0.24830800  1.0
  Zn  Zn3  1  0.28905300  0.27571700  0.74830800  1.0
  Fe  Fe4  1  0.74561200  0.00047300  0.00149700  1.0
  Fe  Fe5  1  0.25438800  0.00047300  0.50149700  1.0
  Ni  Ni6  1  0.74975000  0.50111500  0.49929700  1.0
  Ni  Ni7  1  0.25025000  0.50111500  0.99929700  1.0
  O  O8  1  0.23172500  0.88826900  0.74582600  1.0
  O  O9  1  0.04530800  0.25138900  0.94190300  1.0
  O  O10  1  0.05014600  0.64137800  0.55644400  1.0
  O  O11  1  0.94985400  0.64137800  0.05644400  1.0
  O  O12  1  0.95469200  0.25138900  0.44190300  1.0
  O  O13  1  0.76827500  0.88826900  0.24582600  1.0
  O  O14  1  0.70840200  0.17433500  0.75361700  1.0
  O  O15  1  0.50992400  0.70768800  0.55654300  1.0
  O  O16  1  0.51160200  0.31783800  0.94677800  1.0
  O  O17  1  0.48839800  0.31783800  0.44677800  1.0
  O  O18  1  0.49007600  0.70768800  0.05654300  1.0
  O  O19  1  0.29159800  0.17433500  0.25361700  1.0

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