La7SmMn6(FeO12)2

High-Entropy Materials HEA

MP-ID: mp-1076669 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La7SmMn6(FeO12)2

MP-ID

mp-1076669

Elements

Sites

Density

6.5959

g/cm³

Volume

490.42

Å³

Cell a

7.8772

Cell b

7.8772

Cell c

7.9036

α Angle

90.00

β Angle

90.00

γ Angle

90.01

Space Group

Amm2

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
22.50	3.9518	7.4	(0,0,2)
22.58	3.9386	14.6	(2,0,0)
32.08	2.7897	100.0	(2,0,2)
32.14	2.7851	24.9	(2,-2,0)
32.14	2.7849	24.9	(2,2,0)
39.59	2.2766	14.9	(2,-2,2)
39.59	2.2764	14.9	(2,2,2)
45.93	1.9759	16.6	(0,0,4)
46.09	1.9693	32.7	(4,0,0)
51.76	1.7661	3.9	(2,0,4)
51.87	1.7626	3.9	(4,0,2)
51.91	1.7615	1.9	(4,-2,0)
51.91	1.7613	1.9	(4,2,0)
57.16	1.6115	9.6	(2,-2,4)
57.16	1.6115	9.6	(2,2,4)
57.26	1.6089	19.1	(4,-2,2)
57.27	1.6088	19.1	(4,2,2)
67.10	1.3948	19.3	(4,0,4)
67.23	1.3926	4.8	(4,-4,0)
67.24	1.3924	4.8	(4,4,0)
71.79	1.3148	1.7	(4,-2,4)
71.80	1.3148	1.7	(4,2,4)
76.21	1.2493	8.2	(2,0,6)
76.45	1.2459	8.1	(6,0,2)

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Energy Properties

Formation Energy/atom

-2.85528

eV/atom

Energy/atom

-8.60363

eV/atom

Energy above Hull

0.2317

eV/atom

Uncorrected Energy

-7.8284

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.0034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069340

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

6.1618

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.455%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0311

smaller = more stable mixing

VEC

4.525

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.912

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzuzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076669

Reference Citation

The crystal structure and related material properties of La7SmMn6(FeO12)2 were obtained from the Materials Project database (MP-ID: mp-1076669, 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_La7SmMn6(FeO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87718157
_cell_length_b   7.87718157
_cell_length_c   7.90359400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00568842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7SmMn6(FeO12)2
_chemical_formula_sum   'La7 Sm1 Mn6 Fe2 O24'
_cell_volume   490.41792256
_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  0.25143200  0.25143200  0.00000000  1.0
  La  La1  1  0.74858400  0.25145500  0.00000000  1.0
  La  La2  1  0.25145500  0.74858400  0.00000000  1.0
  La  La3  1  0.74855800  0.74855800  0.00000000  1.0
  La  La4  1  0.74853600  0.25144300  0.50000000  1.0
  La  La5  1  0.25144300  0.74853600  0.50000000  1.0
  La  La6  1  0.74857100  0.74857100  0.50000000  1.0
  Sm  Sm7  1  0.25151700  0.25151700  0.50000000  1.0
  Mn  Mn8  1  0.49978000  0.00023600  0.74976400  1.0
  Mn  Mn9  1  0.00023600  0.49978000  0.74976400  1.0
  Mn  Mn10  1  0.49976100  0.49976100  0.74976700  1.0
  Mn  Mn11  1  0.49978000  0.00023600  0.25023600  1.0
  Mn  Mn12  1  0.00023600  0.49978000  0.25023600  1.0
  Mn  Mn13  1  0.49976100  0.49976100  0.25023300  1.0
  Fe  Fe14  1  0.00027400  0.00027400  0.74973400  1.0
  Fe  Fe15  1  0.00027400  0.00027400  0.25026600  1.0
  O  O16  1  0.00004200  0.00004200  0.00000000  1.0
  O  O17  1  0.49995200  0.00005200  0.00000000  1.0
  O  O18  1  0.00005200  0.49995200  0.00000000  1.0
  O  O19  1  0.49995200  0.49995200  0.00000000  1.0
  O  O20  1  0.00101300  0.00101300  0.50000000  1.0
  O  O21  1  0.49888100  0.00111700  0.50000000  1.0
  O  O22  1  0.00111700  0.49888100  0.50000000  1.0
  O  O23  1  0.49883600  0.49883600  0.50000000  1.0
  O  O24  1  0.00106900  0.25006300  0.74892800  1.0
  O  O25  1  0.49886800  0.24954100  0.74887200  1.0
  O  O26  1  0.00005200  0.74998200  0.74995800  1.0
  O  O27  1  0.49995500  0.75045100  0.74995000  1.0
  O  O28  1  0.00106900  0.25006300  0.25107200  1.0
  O  O29  1  0.49886800  0.24954100  0.25112800  1.0
  O  O30  1  0.00005200  0.74998200  0.25004200  1.0
  O  O31  1  0.49995500  0.75045100  0.25005000  1.0
  O  O32  1  0.25006300  0.00106900  0.74892800  1.0
  O  O33  1  0.74998200  0.00005200  0.74995800  1.0
  O  O34  1  0.24954100  0.49886800  0.74887200  1.0
  O  O35  1  0.75045100  0.49995500  0.74995000  1.0
  O  O36  1  0.25006300  0.00106900  0.25107200  1.0
  O  O37  1  0.74998200  0.00005200  0.25004200  1.0
  O  O38  1  0.24954100  0.49886800  0.25112800  1.0
  O  O39  1  0.75045100  0.49995500  0.25005000  1.0

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