Sm2Cr2C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078035 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sm2Cr2C3

MP-ID

mp-1078035

Elements

Sites

Density

7.4357

g/cm³

Volume

98.43

Å³

Cell a

5.4484

Cell b

5.4484

Cell c

5.6844

α Angle

75.73

β Angle

75.73

γ Angle

37.16

Space Group

C2/m

Point Group

2/m

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
17.79	4.9866	2.0	(1,1,0)
20.72	4.2874	18.5	(1,1,1)
27.11	3.2895	43.1	(1,1,-1)
27.19	3.2793	41.2	(1,0,0)
30.54	2.9275	1.4	(1,0,1)
32.63	2.7444	12.5	(0,0,2)
32.91	2.7219	52.3	(1,1,2)
33.00	2.7148	100.0	(1,0,-1)
35.46	2.5315	26.1	(2,2,1)
36.02	2.4933	28.1	(2,2,0)
37.97	2.3695	84.3	(2,1,1)
41.04	2.1992	26.6	(1,0,2)
41.48	2.1770	15.4	(1,1,-2)
42.15	2.1437	2.0	(2,2,2)
43.60	2.0759	4.8	(2,2,-1)
43.90	2.0623	10.2	(2,1,-1)
44.84	2.0213	5.8	(1,0,-2)
45.27	2.0033	3.2	(2,1,2)
49.84	1.8296	7.9	(0,0,3)
52.72	1.7362	19.5	(1,-1,0)
52.94	1.7296	21.5	(3,2,0)
53.90	1.7011	3.9	(2,2,3)
55.26	1.6622	1.5	(3,3,0)
55.37	1.6593	15.6	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.23194

eV/atom

Energy/atom

-8.29426

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3348

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.0433

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0731

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.7943

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5914

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

C-rich Multi-Component

Matrix Element

C · 0.429

Related Tasks

Related computation task IDs (5)

aaadmkej aaaekuwk aaaeusms aaaezxfj aaafdefb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078035

Reference Citation

The crystal structure and related material properties of Sm2Cr2C3 were obtained from the Materials Project database (MP-ID: mp-1078035, 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_Sm2Cr2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44840786
_cell_length_b   5.44840786
_cell_length_c   5.68438645
_cell_angle_alpha   75.72733386
_cell_angle_beta   75.72733386
_cell_angle_gamma   37.16366675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Cr2C3
_chemical_formula_sum   'Sm2 Cr2 C3'
_cell_volume   98.42758026
_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
  Sm  Sm0  1  0.39903311  0.39903311  0.81840184  1.0
  Sm  Sm1  1  0.60096689  0.60096689  0.18159816  1.0
  Cr  Cr2  1  0.15906174  0.15906174  0.60221000  1.0
  Cr  Cr3  1  0.84093826  0.84093826  0.39779000  1.0
  C  C4  1  0.29459185  0.29459185  0.28472434  1.0
  C  C5  1  0.70540815  0.70540815  0.71527566  1.0
  C  C6  1  -0.00000000  -0.00000000  0.50000000  1.0

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