La7SmCo5(CuO8)3

High-Entropy Materials HEA

MP-ID: mp-1075961 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

La7SmCo5(CuO8)3

MP-ID

mp-1075961

Elements

Sites

Density

7.3043

g/cm³

Volume

452.85

Å³

Cell a

7.6758

Cell b

7.6863

Cell c

7.6757

α Angle

90.00

β Angle

89.98

γ Angle

89.99

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
23.14	3.8431	21.1	(0,2,0)
23.18	3.8379	21.0	(2,0,0)
23.18	3.8379	21.0	(0,0,2)
32.98	2.7158	100.0	(2,2,0)
32.98	2.7157	100.0	(0,2,-2)
32.98	2.7156	100.0	(0,2,2)
32.99	2.7155	100.0	(2,-2,0)
33.00	2.7143	99.8	(2,0,2)
33.01	2.7133	99.7	(2,0,-2)
40.69	2.2171	23.8	(2,2,2)
40.70	2.2170	23.8	(2,-2,2)
40.70	2.2167	23.7	(2,2,-2)
40.71	2.2164	23.7	(2,-2,-2)
47.31	1.9216	63.6	(0,4,0)
47.37	1.9190	63.3	(4,0,0)
47.37	1.9189	63.3	(0,0,4)
53.31	1.7183	2.8	(2,4,0)
53.32	1.7183	2.8	(0,4,-2)
53.32	1.7182	2.8	(0,4,2)
53.32	1.7182	2.8	(2,-4,0)
53.36	1.7169	2.8	(4,2,0)
53.36	1.7168	2.8	(0,2,-4)
53.37	1.7168	2.8	(0,2,4)
53.37	1.7168	2.8	(4,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.45940

eV/atom

Energy/atom

-7.60906

eV/atom

Energy above Hull

0.0730

eV/atom

Uncorrected Energy

-6.9921

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.8753

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015180

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

1.1579

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6271

J/mol·K

Ω Parameter

2.0691

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.464%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9827

smaller = more stable mixing

VEC

5.025

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.783

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7195

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075961

Reference Citation

The crystal structure and related material properties of La7SmCo5(CuO8)3 were obtained from the Materials Project database (MP-ID: mp-1075961, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La7SmCo5(CuO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67578715
_cell_length_b   7.68625901
_cell_length_c   7.67569814
_cell_angle_alpha   90.00289368
_cell_angle_beta   89.97845746
_cell_angle_gamma   89.99382389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7SmCo5(CuO8)3
_chemical_formula_sum   'La7 Sm1 Co5 Cu3 O24'
_cell_volume   452.85148010
_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  0.25117100  0.24899900  0.25118400  1.0
  La  La1  1  0.25103600  0.24931800  0.74896300  1.0
  La  La2  1  0.25121000  0.75101100  0.25114100  1.0
  La  La3  1  0.25106500  0.75084000  0.74894700  1.0
  La  La4  1  0.74881500  0.24899000  0.74879200  1.0
  La  La5  1  0.74892700  0.75078900  0.25107800  1.0
  La  La6  1  0.74882600  0.75103500  0.74877700  1.0
  Sm  Sm7  1  0.74914100  0.24942400  0.25087400  1.0
  Co  Co8  1  0.99979100  0.00018700  0.00020600  1.0
  Co  Co9  1  0.99974600  0.00023800  0.49972400  1.0
  Co  Co10  1  0.50027900  0.00024000  0.00025800  1.0
  Co  Co11  1  0.50014500  0.00016200  0.49985800  1.0
  Co  Co12  1  0.50025800  0.49959900  0.49973800  1.0
  Cu  Cu13  1  0.99975500  0.49976000  0.00023300  1.0
  Cu  Cu14  1  0.99979200  0.49978800  0.49982800  1.0
  Cu  Cu15  1  0.50018300  0.49978400  0.00021400  1.0
  O  O16  1  0.25054600  0.00016200  0.00119400  1.0
  O  O17  1  0.25107900  0.00001300  0.49960600  1.0
  O  O18  1  0.25112200  0.49993900  0.00004500  1.0
  O  O19  1  0.25647300  0.49999800  0.50000000  1.0
  O  O20  1  0.74943100  0.00200100  0.00100300  1.0
  O  O21  1  0.74885300  0.00212400  0.49825300  1.0
  O  O22  1  0.74884700  0.49785300  0.00218100  1.0
  O  O23  1  0.74362500  0.49784300  0.49788300  1.0
  O  O24  1  0.99784400  0.24713800  0.00217100  1.0
  O  O25  1  0.99787300  0.24528100  0.49792400  1.0
  O  O26  1  0.99996500  0.75285300  0.00003700  1.0
  O  O27  1  0.99996100  0.75473100  0.49990100  1.0
  O  O28  1  0.50207600  0.24528300  0.00212800  1.0
  O  O29  1  0.50226400  0.24860100  0.49773100  1.0
  O  O30  1  0.50008900  0.75473000  0.00004000  1.0
  O  O31  1  0.49994700  0.75136000  0.50006700  1.0
  O  O32  1  0.99900100  0.00201300  0.25057300  1.0
  O  O33  1  0.99881000  0.00016200  0.74944700  1.0
  O  O34  1  0.99782700  0.49784100  0.25115600  1.0
  O  O35  1  0.99996700  0.49994000  0.74887400  1.0
  O  O36  1  0.50174700  0.00212400  0.25114900  1.0
  O  O37  1  0.50039800  0.00000700  0.74891600  1.0
  O  O38  1  0.50211300  0.49783400  0.25638900  1.0
  O  O39  1  0.50000300  0.50000500  0.74352000  1.0

Get direct link