La7SmMn2(FeO4)6

High-Entropy Materials HEA

MP-ID: mp-1076598 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

La7SmMn2(FeO4)6

MP-ID

mp-1076598

Elements

Sites

Density

6.6540

g/cm³

Volume

487.04

Å³

Cell a

7.8644

Cell b

7.8644

Cell c

7.8752

α Angle

90.00

β Angle

90.00

γ Angle

90.63

Space Group

Cmm2

Point Group

mm2

Crystal System

Orthorhombic

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
22.58	3.9376	6.8	(0,0,2)
22.61	3.9320	13.8	(2,0,0)
32.01	2.7957	25.5	(2,-2,0)
32.17	2.7823	100.0	(2,0,2)
32.38	2.7652	24.7	(2,2,0)
39.53	2.2795	14.4	(2,-2,2)
39.84	2.2630	14.1	(2,2,2)
46.10	1.9688	16.2	(0,0,4)
46.17	1.9660	32.8	(4,0,0)
51.76	1.7662	1.9	(4,-2,0)
51.94	1.7604	3.5	(2,0,4)
51.99	1.7589	3.6	(4,0,2)
52.25	1.7508	1.8	(4,2,0)
57.16	1.6115	19.3	(4,-2,2)
57.23	1.6097	9.5	(2,-2,4)
57.46	1.6038	9.3	(2,2,4)
57.62	1.5998	18.9	(4,2,2)
66.94	1.3978	4.9	(4,-4,0)
67.31	1.3912	18.9	(4,0,4)
67.78	1.3826	4.7	(4,4,0)
71.80	1.3147	1.5	(4,-2,4)
72.21	1.3083	1.5	(4,2,4)
76.34	1.2475	4.1	(6,-2,0)
76.52	1.2450	7.8	(2,0,6)

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Energy Properties

Formation Energy/atom

-2.73510

eV/atom

Energy/atom

-8.41424

eV/atom

Energy above Hull

0.1928

eV/atom

Uncorrected Energy

-7.5802

eV/atom

Volume/atom

12.18

Å³

c/a Ratio

1.0014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069810

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

1.1381

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4621

J/mol·K

Ω Parameter

6.8224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.459%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0054

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrrei aaadzukd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076598

Reference Citation

The crystal structure and related material properties of La7SmMn2(FeO4)6 were obtained from the Materials Project database (MP-ID: mp-1076598, 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_La7SmMn2(FeO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86440385
_cell_length_b   7.86440385
_cell_length_c   7.87519400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.62717908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7SmMn2(FeO4)6
_chemical_formula_sum   'La7 Sm1 Mn2 Fe6 O24'
_cell_volume   487.04249502
_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  0.00000000  0.50000000  0.75487800  1.0
  La  La1  1  0.50000000  0.50000000  0.76022900  1.0
  La  La2  1  0.00000000  0.50000000  0.24502100  1.0
  La  La3  1  0.50000000  0.50000000  0.24650300  1.0
  La  La4  1  0.50000000  0.00000000  0.75487800  1.0
  La  La5  1  0.00000000  0.00000000  0.23962700  1.0
  La  La6  1  0.50000000  0.00000000  0.24502100  1.0
  Sm  Sm7  1  0.00000000  0.00000000  0.75758900  1.0
  Mn  Mn8  1  0.24938100  0.75061900  0.50046100  1.0
  Mn  Mn9  1  0.75061900  0.24938100  0.50046100  1.0
  Fe  Fe10  1  0.75003000  0.75003000  0.99978800  1.0
  Fe  Fe11  1  0.24946500  0.75053500  0.99941900  1.0
  Fe  Fe12  1  0.75076400  0.75076400  0.50060100  1.0
  Fe  Fe13  1  0.75053500  0.24946500  0.99941900  1.0
  Fe  Fe14  1  0.24997000  0.24997000  0.99978800  1.0
  Fe  Fe15  1  0.24923600  0.24923600  0.50060100  1.0
  O  O16  1  0.75193300  0.49526700  0.00139600  1.0
  O  O17  1  0.24806700  0.50473300  0.00139600  1.0
  O  O18  1  0.75089200  0.49541800  0.50087900  1.0
  O  O19  1  0.24910800  0.50458200  0.50087900  1.0
  O  O20  1  0.75104800  0.00432800  0.99557300  1.0
  O  O21  1  0.24895200  0.99567200  0.99557300  1.0
  O  O22  1  0.75112800  0.00458000  0.50108800  1.0
  O  O23  1  0.24887200  0.99542000  0.50108800  1.0
  O  O24  1  0.75335600  0.75335600  0.74138600  1.0
  O  O25  1  0.24863100  0.75136900  0.74441500  1.0
  O  O26  1  0.74921000  0.74921000  0.25887100  1.0
  O  O27  1  0.24895800  0.75104200  0.25531100  1.0
  O  O28  1  0.75136900  0.24863100  0.74441500  1.0
  O  O29  1  0.24664400  0.24664400  0.74138600  1.0
  O  O30  1  0.75104200  0.24895800  0.25531100  1.0
  O  O31  1  0.25079000  0.25079000  0.25887100  1.0
  O  O32  1  0.00432800  0.75104800  0.99557300  1.0
  O  O33  1  0.49526700  0.75193300  0.00139600  1.0
  O  O34  1  0.00458000  0.75112800  0.50108800  1.0
  O  O35  1  0.49541800  0.75089200  0.50087900  1.0
  O  O36  1  0.99567200  0.24895200  0.99557300  1.0
  O  O37  1  0.50473300  0.24806700  0.00139600  1.0
  O  O38  1  0.99542000  0.24887200  0.50108800  1.0
  O  O39  1  0.50458200  0.24910800  0.50087900  1.0

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