LaMgCrNiO6

High-Entropy Materials HEA

MP-ID: mp-1048931 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaMgCrNiO6

MP-ID

mp-1048931

Elements

Sites

Density

5.5418

g/cm³

Volume

221.67

Å³

Cell a

5.4341

Cell b

5.3098

Cell c

9.3276

α Angle

55.45

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
16.31	5.4341	2.3	(1,0,0)
20.01	4.4364	61.4	(1,0,1)
20.31	4.3733	31.1	(0,1,0)
20.36	4.3627	29.9	(0,1,2)
23.16	3.8412	1.0	(0,0,2)
26.16	3.4070	7.2	(1,1,0)
26.20	3.4020	6.7	(1,1,2)
28.46	3.1367	2.7	(1,0,2)
32.97	2.7170	41.8	(2,0,0)
33.14	2.7032	98.4	(1,1,-1)
33.20	2.6982	100.0	(1,1,3)
33.76	2.6549	44.9	(0,2,2)
35.03	2.5616	6.7	(2,0,1)
37.17	2.4188	7.7	(2,1,1)
37.71	2.3854	3.2	(1,2,2)
38.88	2.3165	14.0	(1,0,3)
39.01	2.3089	9.9	(0,1,-2)
39.03	2.3079	9.8	(2,1,0)
39.06	2.3063	11.8	(2,1,2)
39.09	2.3043	8.4	(0,1,4)
39.53	2.2796	15.6	(1,2,1)
39.59	2.2766	17.8	(1,2,3)
40.67	2.2182	6.9	(2,0,2)
41.29	2.1867	3.7	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.38907

eV/atom

Energy/atom

-7.55781

eV/atom

Energy above Hull

0.1477

eV/atom

Uncorrected Energy

-6.6916

eV/atom

Volume/atom

11.08

Å³

c/a Ratio

1.7165

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027070

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

2.0302

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9731

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.194

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachrta aaaecxzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048931

Reference Citation

The crystal structure and related material properties of LaMgCrNiO6 were obtained from the Materials Project database (MP-ID: mp-1048931, 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_LaMgCrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43405900
_cell_length_b   5.30981100
_cell_length_c   9.32755339
_cell_angle_alpha   55.45019874
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgCrNiO6
_chemical_formula_sum   'La2 Mg2 Cr2 Ni2 O12'
_cell_volume   221.66911623
_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  0.20320200  0.74330100  0.25084100  1.0
  La  La1  1  0.79679800  0.74330100  0.75084100  1.0
  Mg  Mg2  1  0.69536400  0.28176500  0.23874300  1.0
  Mg  Mg3  1  0.30463600  0.28176500  0.73874300  1.0
  Cr  Cr4  1  0.26172500  0.00695500  0.49981500  1.0
  Cr  Cr5  1  0.73827500  0.00695500  0.99981500  1.0
  Ni  Ni6  1  0.24810600  0.50525800  0.99982200  1.0
  Ni  Ni7  1  0.75189400  0.50525800  0.49982200  1.0
  O  O8  1  0.69577600  0.16359400  0.75975600  1.0
  O  O9  1  0.49226800  0.73344800  0.05732600  1.0
  O  O10  1  0.46761700  0.32276100  0.45041000  1.0
  O  O11  1  0.93754200  0.63294200  0.06033300  1.0
  O  O12  1  0.96023600  0.21722700  0.44401000  1.0
  O  O13  1  0.22811500  0.89275300  0.73894300  1.0
  O  O14  1  0.30422400  0.16359400  0.25975600  1.0
  O  O15  1  0.50773200  0.73344800  0.55732600  1.0
  O  O16  1  0.53238300  0.32276100  0.95041000  1.0
  O  O17  1  0.06245800  0.63294200  0.56033300  1.0
  O  O18  1  0.03976400  0.21722700  0.94401000  1.0
  O  O19  1  0.77188500  0.89275300  0.23894300  1.0

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