SmCoOs2C

High-Entropy Materials HEA

MP-ID: mp-3253145 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmCoOs2C

MP-ID

mp-3253145

Elements

Sites

Density

13.0466

g/cm³

Volume

153.18

Å³

Cell a

5.6242

Cell b

5.6242

Cell c

7.3802

α Angle

90.00

β Angle

90.00

γ Angle

138.99

Space Group

Cmcm

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
16.83	5.2679	30.1	(1,-1,0)
20.72	4.2877	7.1	(1,-1,1)
24.12	3.6901	3.9	(0,0,2)
27.01	3.3008	18.5	(1,0,1)
29.56	3.0224	44.5	(1,-1,2)
34.20	2.6217	62.4	(2,-1,0)
34.20	2.6217	62.4	(1,-2,0)
34.37	2.6094	100.0	(1,0,2)
36.21	2.4807	39.0	(2,-2,1)
36.37	2.4704	8.9	(2,-1,1)
36.37	2.4704	8.9	(1,-2,1)
40.47	2.2290	39.9	(1,-1,3)
42.15	2.1438	17.1	(2,-2,2)
42.29	2.1372	18.8	(2,-1,2)
44.25	2.0470	31.7	(1,0,3)
44.25	2.0470	31.7	(0,1,3)
46.07	1.9700	46.9	(1,1,0)
49.03	1.8581	3.5	(3,-2,0)
49.03	1.8581	3.5	(2,-3,0)
49.39	1.8452	4.0	(2,0,0)
49.40	1.8451	6.9	(0,0,4)
50.78	1.7979	6.2	(2,-2,3)
50.90	1.7939	16.4	(2,-1,3)
52.08	1.7560	11.4	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.24736

eV/atom

Energy/atom

-32.02433

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.0243

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

1.3122

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.6465

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4660

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdciz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253145

Reference Citation

The crystal structure and related material properties of SmCoOs2C were obtained from the Materials Project database (MP-ID: mp-3253145, 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_SmCoOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62421720
_cell_length_b   5.62421649
_cell_length_c   7.38018245
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.99144786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCoOs2C
_chemical_formula_sum   'Sm2 Co2 Os4 C2'
_cell_volume   153.18233633
_cell_formula_units_Z   2
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  0.53596825  0.46403175  0.25000000  1.0
  Sm  Sm1  1  0.46403175  0.53596825  0.75000000  1.0
  Co  Co2  1  0.26802441  0.73197559  0.25000000  1.0
  Co  Co3  1  0.73197559  0.26802441  0.75000000  1.0
  Os  Os4  1  0.82495870  0.17504130  0.05899470  1.0
  Os  Os5  1  0.17504130  0.82495870  0.94100530  1.0
  Os  Os6  1  0.17504130  0.82495870  0.55899470  1.0
  Os  Os7  1  0.82495870  0.17504130  0.44100530  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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