SmFeCoO5

High-Entropy Materials HEA

MP-ID: mp-3294401 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

SmFeCoO5

MP-ID

mp-3294401

Elements

Sites

Density

6.5655

g/cm³

Volume

349.16

Å³

Cell a

5.6267

Cell b

7.3818

Cell c

8.4064

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.75	5.6267	26.9	(1,0,0)
21.14	4.2032	1.6	(0,0,2)
22.51	3.9501	1.3	(1,1,1)
24.11	3.6909	5.3	(0,2,0)
24.37	3.6526	7.2	(0,1,2)
26.37	3.3795	9.2	(0,2,1)
26.47	3.3674	12.8	(1,0,2)
28.93	3.0862	5.6	(1,2,0)
29.15	3.0637	65.9	(1,1,2)
30.86	2.8971	100.0	(1,2,1)
31.81	2.8134	12.9	(2,0,0)
32.28	2.7734	8.2	(0,2,2)
34.23	2.6197	36.1	(0,1,3)
35.79	2.5091	25.2	(2,1,1)
37.88	2.3749	5.1	(1,1,3)
38.11	2.3615	7.3	(0,3,1)
38.51	2.3380	14.7	(2,0,2)
40.31	2.2375	11.0	(2,2,0)
40.47	2.2289	1.7	(2,1,2)
41.47	2.1775	3.2	(1,3,1)
41.78	2.1622	21.7	(2,2,1)
44.84	2.0213	10.0	(0,1,4)
45.66	1.9867	11.9	(1,3,2)
45.95	1.9751	4.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.20616

eV/atom

Energy/atom

-13.11156

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1116

eV/atom

Volume/atom

10.91

Å³

c/a Ratio

1.4940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

92.7888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9000

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294401

Reference Citation

The crystal structure and related material properties of SmFeCoO5 were obtained from the Materials Project database (MP-ID: mp-3294401, 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_SmFeCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62674359
_cell_length_b   7.38178891
_cell_length_c   8.40637929
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmFeCoO5
_chemical_formula_sum   'Sm4 Fe4 Co4 O20'
_cell_volume   349.16260733
_cell_formula_units_Z   4
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
  Sm  Sm0  1  0.00000000  0.64267652  0.32558899  1.0
  Sm  Sm1  1  0.00000000  0.35732348  0.67441101  1.0
  Sm  Sm2  1  0.00000000  0.14267652  0.17441101  1.0
  Sm  Sm3  1  0.00000000  0.85732348  0.82558899  1.0
  Fe  Fe4  1  0.50000000  0.89408101  0.14802068  1.0
  Fe  Fe5  1  0.50000000  0.10591899  0.85197932  1.0
  Fe  Fe6  1  0.50000000  0.39408101  0.35197932  1.0
  Fe  Fe7  1  0.50000000  0.60591899  0.64802068  1.0
  Co  Co8  1  0.25672926  0.50000000  0.00000000  1.0
  Co  Co9  1  0.74327074  0.00000000  0.50000000  1.0
  Co  Co10  1  0.74327074  0.50000000  0.00000000  1.0
  Co  Co11  1  0.25672926  0.00000000  0.50000000  1.0
  O  O12  1  0.00000000  0.65968022  0.05123395  1.0
  O  O13  1  0.00000000  0.34031978  0.94876605  1.0
  O  O14  1  0.00000000  0.15968022  0.44876605  1.0
  O  O15  1  0.00000000  0.84031978  0.55123395  1.0
  O  O16  1  0.28209196  0.50000000  0.50000000  1.0
  O  O17  1  0.71790804  0.00000000  0.00000000  1.0
  O  O18  1  0.71790804  0.50000000  0.50000000  1.0
  O  O19  1  0.28209196  0.00000000  0.00000000  1.0
  O  O20  1  0.50000000  0.65755014  0.06647049  1.0
  O  O21  1  0.50000000  0.34244986  0.93352951  1.0
  O  O22  1  0.50000000  0.15755014  0.43352951  1.0
  O  O23  1  0.50000000  0.84244986  0.56647049  1.0
  O  O24  1  0.25369932  0.89954381  0.29056292  1.0
  O  O25  1  0.25369932  0.10045619  0.70943708  1.0
  O  O26  1  0.74630068  0.39954381  0.20943708  1.0
  O  O27  1  0.74630068  0.60045619  0.79056292  1.0
  O  O28  1  0.74630068  0.10045619  0.70943708  1.0
  O  O29  1  0.74630068  0.89954381  0.29056292  1.0
  O  O30  1  0.25369932  0.60045619  0.79056292  1.0
  O  O31  1  0.25369932  0.39954381  0.20943708  1.0

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