LaMgFeNiO6

High-Entropy Materials HEA

MP-ID: mp-1043870 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaMgFeNiO6

MP-ID

mp-1043870

Elements

Sites

Density

5.6207

g/cm³

Volume

220.83

Å³

Cell a

5.4630

Cell b

5.3156

Cell c

7.6047

α Angle

89.69

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
16.22	5.4630	2.1	(1,0,0)
20.01	4.4369	59.4	(1,0,-1)
20.01	4.4367	59.3	(1,0,1)
20.33	4.3680	59.5	(0,1,1)
20.44	4.3455	60.2	(0,1,-1)
23.40	3.8023	1.2	(0,0,2)
26.12	3.4116	4.5	(1,1,1)
26.12	3.4115	4.5	(1,-1,-1)
26.20	3.4010	4.6	(1,1,-1)
26.21	3.4007	4.7	(1,-1,1)
32.79	2.7315	91.1	(2,0,0)
33.22	2.6966	100.0	(1,1,2)
33.22	2.6966	100.0	(1,-1,-2)
33.36	2.6861	99.4	(1,1,-2)
33.36	2.6859	99.4	(1,-1,2)
33.72	2.6578	84.0	(0,2,0)
34.90	2.5707	3.8	(2,0,-1)
34.90	2.5707	3.8	(2,0,1)
37.00	2.4296	3.3	(2,1,0)
37.00	2.4294	3.3	(2,-1,0)
37.64	2.3900	1.7	(1,2,0)
37.64	2.3899	1.7	(1,-2,0)
38.89	2.3160	12.7	(2,1,1)
38.89	2.3159	12.7	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-2.19079

eV/atom

Energy/atom

-7.24123

eV/atom

Energy above Hull

0.0904

eV/atom

Uncorrected Energy

-6.3493

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.3920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045310

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

2.1810

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9568

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkge aaaeisjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043870

Reference Citation

The crystal structure and related material properties of LaMgFeNiO6 were obtained from the Materials Project database (MP-ID: mp-1043870, 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_LaMgFeNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46300100
_cell_length_b   5.31563756
_cell_length_c   7.60472800
_cell_angle_alpha   89.68500017
_cell_angle_beta   90.00255215
_cell_angle_gamma   89.99633558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgFeNiO6
_chemical_formula_sum   'La2 Mg2 Fe2 Ni2 O12'
_cell_volume   220.83289324
_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  0.03492800  0.99254400  0.24915000  1.0
  La  La1  1  0.46510100  0.49264000  0.74914400  1.0
  Mg  Mg2  1  0.55825200  0.52848200  0.24787300  1.0
  Mg  Mg3  1  0.94170300  0.02855000  0.74784100  1.0
  Fe  Fe4  1  0.50257000  0.00040200  0.00194500  1.0
  Fe  Fe5  1  0.99744200  0.50034100  0.50195300  1.0
  Ni  Ni6  1  0.49702700  0.00134300  0.49757500  1.0
  Ni  Ni7  1  0.00297500  0.50137500  0.99757600  1.0
  O  O8  1  0.02086300  0.63071100  0.74228600  1.0
  O  O9  1  0.20664200  0.18403700  0.94116200  1.0
  O  O10  1  0.19324500  0.20055100  0.55695500  1.0
  O  O11  1  0.30671600  0.70047500  0.05694000  1.0
  O  O12  1  0.29333700  0.68395300  0.44116200  1.0
  O  O13  1  0.47914200  0.13066800  0.24231900  1.0
  O  O14  1  0.54910100  0.92657000  0.75589600  1.0
  O  O15  1  0.73924300  0.27271500  0.55823100  1.0
  O  O16  1  0.73246900  0.26280200  0.94888500  1.0
  O  O17  1  0.76765400  0.76277200  0.44891500  1.0
  O  O18  1  0.76072100  0.77262100  0.05825700  1.0
  O  O19  1  0.95087000  0.42645000  0.25593100  1.0

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