La7SmMn7FeO24

High-Entropy Materials HEA

MP-ID: mp-1076792 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

La7SmMn7FeO24

MP-ID

mp-1076792

Elements

Sites

Density

6.9115

g/cm³

Volume

467.81

Å³

Cell a

7.7629

Cell b

7.7629

Cell c

7.7629

α Angle

89.89

β Angle

89.89

γ Angle

89.89

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
22.91	3.8814	29.9	(2,0,0)
32.59	2.7472	100.0	(2,2,0)
32.66	2.7419	99.4	(2,0,-2)
40.16	2.2453	10.0	(2,2,2)
40.27	2.2395	29.9	(2,2,-2)
46.81	1.9407	65.0	(4,0,0)
52.69	1.7372	5.3	(4,0,2)
52.69	1.7372	2.6	(4,2,0)
52.78	1.7345	7.8	(4,0,-2)
58.12	1.5871	19.0	(4,2,2)
58.24	1.5841	37.8	(4,2,-2)
58.28	1.5831	18.8	(4,-2,-2)
68.28	1.3736	19.0	(4,4,0)
68.43	1.3710	18.9	(4,0,-4)
73.00	1.2960	1.7	(4,4,2)
73.15	1.2938	3.3	(6,0,0)
73.22	1.2927	3.3	(4,2,-4)
77.76	1.2281	16.1	(6,2,0)
77.87	1.2267	16.0	(6,0,-2)
82.28	1.1717	3.2	(6,2,2)
82.43	1.1701	2.1	(2,-2,6)
82.43	1.1701	4.3	(6,2,-2)
82.50	1.1693	3.2	(6,-2,-2)
86.74	1.1226	3.2	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.88135

eV/atom

Energy/atom

-8.64700

eV/atom

Energy above Hull

0.2453

eV/atom

Uncorrected Energy

-15.4288

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.8056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.065850

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

5.8114

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0373

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.924

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaagjrgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076792

Reference Citation

The crystal structure and related material properties of La7SmMn7FeO24 were obtained from the Materials Project database (MP-ID: mp-1076792, 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_La7SmMn7FeO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76288011
_cell_length_b   7.76288011
_cell_length_c   7.76288026
_cell_angle_alpha   89.88900696
_cell_angle_beta   89.88900696
_cell_angle_gamma   89.88900700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7SmMn7FeO24
_chemical_formula_sum   'La7 Sm1 Mn7 Fe1 O24'
_cell_volume   467.80644887
_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  0.75230628  0.24912576  0.24912576  1.0
  La  La1  1  0.75122318  0.24716103  0.75122318  1.0
  La  La2  1  0.75122318  0.75122318  0.24716103  1.0
  La  La3  1  0.74843507  0.74843507  0.74843507  1.0
  La  La4  1  0.24912576  0.24912576  0.75230628  1.0
  La  La5  1  0.24912576  0.75230628  0.24912576  1.0
  La  La6  1  0.24716103  0.75122318  0.75122318  1.0
  Sm  Sm7  1  0.25141774  0.25141774  0.25141774  1.0
  Mn  Mn8  1  0.00070162  0.00070162  0.49929248  1.0
  Mn  Mn9  1  0.00070162  0.49929248  0.00070162  1.0
  Mn  Mn10  1  0.00058188  0.49939298  0.49939298  1.0
  Mn  Mn11  1  0.49929248  0.00070162  0.00070162  1.0
  Mn  Mn12  1  0.49939298  0.00058188  0.49939298  1.0
  Mn  Mn13  1  0.49939298  0.49939298  0.00058188  1.0
  Mn  Mn14  1  0.49934816  0.49934816  0.49934816  1.0
  Fe  Fe15  1  0.00062842  0.00062842  0.00062842  1.0
  O  O16  1  0.74540612  0.00023764  0.00023764  1.0
  O  O17  1  0.75063543  0.00040767  0.49931694  1.0
  O  O18  1  0.75063543  0.49931694  0.00040767  1.0
  O  O19  1  0.75083023  0.49966765  0.49966765  1.0
  O  O20  1  0.25445383  0.00255471  0.00255471  1.0
  O  O21  1  0.24947753  0.00247530  0.49791691  1.0
  O  O22  1  0.24947753  0.49791691  0.00247530  1.0
  O  O23  1  0.24915141  0.49736034  0.49736034  1.0
  O  O24  1  0.00255471  0.25445383  0.00255471  1.0
  O  O25  1  0.00247530  0.24947753  0.49791691  1.0
  O  O26  1  0.00023764  0.74540612  0.00023764  1.0
  O  O27  1  0.00040767  0.75063543  0.49931694  1.0
  O  O28  1  0.49791691  0.24947753  0.00247530  1.0
  O  O29  1  0.49736034  0.24915141  0.49736034  1.0
  O  O30  1  0.49931694  0.75063543  0.00040767  1.0
  O  O31  1  0.49966765  0.75083023  0.49966765  1.0
  O  O32  1  0.00255471  0.00255471  0.25445383  1.0
  O  O33  1  0.00023764  0.00023764  0.74540612  1.0
  O  O34  1  0.00247530  0.49791691  0.24947753  1.0
  O  O35  1  0.00040767  0.49931694  0.75063543  1.0
  O  O36  1  0.49791691  0.00247530  0.24947753  1.0
  O  O37  1  0.49931694  0.00040767  0.75063543  1.0
  O  O38  1  0.49736034  0.49736034  0.24915141  1.0
  O  O39  1  0.49966765  0.49966765  0.75083023  1.0

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