SmCoC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079121 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

SmCoC2

MP-ID

mp-1079121

Elements

Sites

Density

7.7280

g/cm³

Volume

100.27

Å³

Cell a

3.7379

Cell b

3.7379

Cell c

7.3237

α Angle

98.11

β Angle

98.11

γ Angle

90.06

Space Group

Point Group

Crystal System

Monoclinic

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
24.05	3.6997	39.1	(1,0,0)
24.81	3.5882	38.8	(0,0,2)
25.46	3.4979	8.7	(1,0,-1)
28.68	3.1126	26.6	(1,0,1)
32.18	2.7816	100.0	(1,0,-2)
33.90	2.6446	29.5	(1,-1,0)
34.65	2.5885	65.7	(1,1,0)
36.20	2.4814	60.5	(1,-1,1)
37.32	2.4097	90.2	(1,0,2)
38.62	2.3316	31.6	(1,1,-2)
41.95	2.1537	18.3	(1,0,-3)
42.46	2.1288	10.6	(1,-1,2)
47.22	1.9249	6.1	(1,1,2)
48.15	1.8897	7.8	(1,0,3)
49.07	1.8564	35.2	(2,0,-1)
49.26	1.8498	21.1	(2,0,0)
50.90	1.7941	16.4	(0,0,4)
51.51	1.7740	6.4	(1,-1,3)
52.31	1.7489	9.0	(2,0,-2)
52.84	1.7326	11.3	(2,0,1)
53.49	1.7131	23.2	(1,0,-4)
55.00	1.6696	1.3	(2,1,-1)
55.74	1.6491	10.0	(2,-1,-1)
56.06	1.6405	10.6	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.29641

eV/atom

Energy/atom

-7.87490

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0720

eV/atom

Volume/atom

12.53

Å³

c/a Ratio

1.9593

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.1072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5707

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (5)

aaadmqgv aaaelydy aaaeuqmf aaaeykzg aaafbytv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079121

Reference Citation

The crystal structure and related material properties of SmCoC2 were obtained from the Materials Project database (MP-ID: mp-1079121, 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_SmCoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73787553
_cell_length_b   3.73787553
_cell_length_c   7.32372000
_cell_angle_alpha   98.10780781
_cell_angle_beta   98.10780781
_cell_angle_gamma   90.06442972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCoC2
_chemical_formula_sum   'Sm2 Co2 C4'
_cell_volume   100.26649492
_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  0.51354473  0.37059159  0.30729238  1.0
  Sm  Sm1  1  0.37059159  0.51354473  0.80729238  1.0
  Co  Co2  1  0.06923046  0.92891443  0.50051213  1.0
  Co  Co3  1  0.92891443  0.06923046  0.00051213  1.0
  C  C4  1  0.95172909  0.58837130  0.07957393  1.0
  C  C5  1  0.58837130  0.95172909  0.57957393  1.0
  C  C6  1  0.00003898  0.84957941  0.23362056  1.0
  C  C7  1  0.84957941  0.00003898  0.73362056  1.0

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