SmMnOs2C

High-Entropy Materials HEA

MP-ID: mp-3251951 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmMnOs2C

MP-ID

mp-3251951

Elements

Sites

Density

12.5266

g/cm³

Volume

158.48

Å³

Cell a

5.8151

Cell b

5.8151

Cell c

7.3719

α Angle

90.00

β Angle

90.00

γ Angle

140.53

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
16.19	5.4735	32.4	(1,-1,0)
20.21	4.3946	10.2	(1,-1,1)
24.07	3.6969	2.1	(0,1,0)
24.07	3.6969	2.1	(1,0,0)
24.15	3.6860	6.8	(0,0,2)
26.98	3.3047	34.8	(1,0,1)
29.21	3.0574	59.4	(1,-1,2)
33.52	2.6733	100.0	(1,-2,0)
33.52	2.6733	100.0	(2,-1,0)
34.36	2.6102	81.7	(0,1,2)
34.36	2.6102	81.7	(1,0,2)
34.97	2.5657	67.2	(2,-2,1)
35.73	2.5132	20.0	(1,-2,1)
35.73	2.5132	20.0	(2,-1,1)
40.23	2.2418	74.0	(1,-1,3)
41.08	2.1973	33.4	(2,-2,2)
41.74	2.1641	17.1	(1,-2,2)
41.74	2.1641	17.1	(2,-1,2)
44.26	2.0465	88.3	(1,0,3)
46.23	1.9638	70.4	(1,1,0)
47.55	1.9124	3.9	(2,-3,0)
47.55	1.9124	3.9	(3,-2,0)
49.30	1.8485	2.0	(0,2,0)
49.30	1.8485	2.0	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.29563

eV/atom

Energy/atom

-32.36242

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3624

eV/atom

Volume/atom

15.85

Å³

c/a Ratio

1.2677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6175

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029140

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

1.3436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5004

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.925

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdapb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251951

Reference Citation

The crystal structure and related material properties of SmMnOs2C were obtained from the Materials Project database (MP-ID: mp-3251951, 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_SmMnOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81514133
_cell_length_b   5.81514251
_cell_length_c   7.37193027
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.52530788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMnOs2C
_chemical_formula_sum   'Sm2 Mn2 Os4 C2'
_cell_volume   158.48186267
_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  0.54162213  0.45837787  0.25000000  1.0
  Sm  Sm1  1  0.45837787  0.54162213  0.75000000  1.0
  Mn  Mn2  1  0.26828301  0.73171699  0.25000000  1.0
  Mn  Mn3  1  0.73171699  0.26828301  0.75000000  1.0
  Os  Os4  1  0.83170058  0.16829942  0.05943596  1.0
  Os  Os5  1  0.16829942  0.83170058  0.94056404  1.0
  Os  Os6  1  0.16829942  0.83170058  0.55943596  1.0
  Os  Os7  1  0.83170058  0.16829942  0.44056404  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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