La7SmMnFe7O24

High-Entropy Materials HEA

MP-ID: mp-1076610 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

La7SmMnFe7O24

MP-ID

mp-1076610

Elements

Sites

Density

6.6043

g/cm³

Volume

490.93

Å³

Cell a

7.8887

Cell b

7.8887

Cell c

7.8887

α Angle

89.99

β Angle

89.99

γ Angle

89.99

Space Group

R3m

Point Group

Crystal System

Trigonal

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
22.54	3.9444	27.1	(2,0,0)
32.09	2.7894	100.0	(2,2,0)
32.10	2.7888	100.0	(2,0,-2)
39.57	2.2778	9.5	(2,2,2)
39.58	2.2771	28.4	(2,2,-2)
46.02	1.9722	65.5	(4,0,0)
51.83	1.7641	7.2	(4,2,0)
51.83	1.7638	7.2	(4,0,-2)
57.20	1.6106	12.8	(4,2,2)
57.20	1.6106	6.4	(2,2,4)
57.21	1.6102	38.4	(4,2,-2)
57.21	1.6101	19.2	(4,-2,-2)
67.11	1.3947	19.2	(4,4,0)
67.13	1.3944	6.4	(4,-4,0)
67.13	1.3944	12.8	(4,0,-4)
71.78	1.3150	1.5	(4,4,2)
71.80	1.3148	3.1	(6,0,0)
71.80	1.3147	1.0	(4,-4,2)
71.80	1.3147	2.1	(4,2,-4)
76.34	1.2474	16.3	(6,2,0)
76.36	1.2472	5.4	(6,-2,0)
76.36	1.2472	10.8	(6,0,-2)
80.80	1.1894	2.0	(6,2,2)
80.80	1.1894	1.0	(2,2,6)

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Energy Properties

Formation Energy/atom

-2.72059

eV/atom

Energy/atom

-8.38244

eV/atom

Energy above Hull

0.1668

eV/atom

Uncorrected Energy

-7.5337

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079440

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

1.1010

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1535

J/mol·K

Ω Parameter

6.7708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.460%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9988

smaller = more stable mixing

VEC

4.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgsb aaadztmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076610

Reference Citation

The crystal structure and related material properties of La7SmMnFe7O24 were obtained from the Materials Project database (MP-ID: mp-1076610, 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_La7SmMnFe7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88873502
_cell_length_b   7.88873502
_cell_length_c   7.88873433
_cell_angle_alpha   89.98833048
_cell_angle_beta   89.98833048
_cell_angle_gamma   89.98833167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7SmMnFe7O24
_chemical_formula_sum   'La7 Sm1 Mn1 Fe7 O24'
_cell_volume   490.93279046
_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  0.74926900  0.25011300  0.74926900  1.0
  La  La1  1  0.25065300  0.25065300  0.74967000  1.0
  La  La2  1  0.74967000  0.25065300  0.25065300  1.0
  La  La3  1  0.25088400  0.25088400  0.25088400  1.0
  La  La4  1  0.25011300  0.74926900  0.74926900  1.0
  La  La5  1  0.74926900  0.74926900  0.25011300  1.0
  La  La6  1  0.25065300  0.74967000  0.25065300  1.0
  Sm  Sm7  1  0.75135600  0.75135600  0.75135600  1.0
  Mn  Mn8  1  0.50061000  0.50061000  0.50061000  1.0
  Fe  Fe9  1  0.50039400  0.99944400  0.99944400  1.0
  Fe  Fe10  1  0.99960000  0.99960000  0.99960000  1.0
  Fe  Fe11  1  0.50059500  0.99913300  0.50059500  1.0
  Fe  Fe12  1  0.99944400  0.99944400  0.50039400  1.0
  Fe  Fe13  1  0.50059500  0.50059500  0.99913300  1.0
  Fe  Fe14  1  0.99944400  0.50039400  0.99944400  1.0
  Fe  Fe15  1  0.99913300  0.50059500  0.50059500  1.0
  O  O16  1  0.50042800  0.25005500  0.99981100  1.0
  O  O17  1  0.99974500  0.24997700  0.99974500  1.0
  O  O18  1  0.50030900  0.24797900  0.50030900  1.0
  O  O19  1  0.99981100  0.25005500  0.50042800  1.0
  O  O20  1  0.50201100  0.74986100  0.99811400  1.0
  O  O21  1  0.99744600  0.74993700  0.99744600  1.0
  O  O22  1  0.50144100  0.75198200  0.50144100  1.0
  O  O23  1  0.99811400  0.74986100  0.50201100  1.0
  O  O24  1  0.50201100  0.99811400  0.74986100  1.0
  O  O25  1  0.99744600  0.99744600  0.74993700  1.0
  O  O26  1  0.50042800  0.99981100  0.25005500  1.0
  O  O27  1  0.99974500  0.99974500  0.24997700  1.0
  O  O28  1  0.50144100  0.50144100  0.75198200  1.0
  O  O29  1  0.99811400  0.50201100  0.74986100  1.0
  O  O30  1  0.50030900  0.50030900  0.24797900  1.0
  O  O31  1  0.99981100  0.50042800  0.25005500  1.0
  O  O32  1  0.74993700  0.99744600  0.99744600  1.0
  O  O33  1  0.24997700  0.99974500  0.99974500  1.0
  O  O34  1  0.74986100  0.99811400  0.50201100  1.0
  O  O35  1  0.25005500  0.99981100  0.50042800  1.0
  O  O36  1  0.74986100  0.50201100  0.99811400  1.0
  O  O37  1  0.25005500  0.50042800  0.99981100  1.0
  O  O38  1  0.75198200  0.50144100  0.50144100  1.0
  O  O39  1  0.24797900  0.50030900  0.50030900  1.0

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