SmCoRe2C

High-Entropy Materials HEA

MP-ID: mp-3249717 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmCoRe2C

MP-ID

mp-3249717

Elements

Sites

Density

12.6992

g/cm³

Volume

155.27

Å³

Cell a

5.6871

Cell b

5.6871

Cell c

7.4666

α Angle

90.00

β Angle

90.00

γ Angle

139.99

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
16.59	5.3439	47.5	(1,-1,0)
20.44	4.3456	12.3	(1,-1,1)
23.83	3.7333	2.8	(0,0,2)
27.15	3.2839	30.2	(1,0,1)
29.18	3.0604	62.4	(1,-1,2)
33.54	2.6719	2.9	(2,-2,0)
34.12	2.6277	90.8	(1,-2,0)
34.12	2.6277	90.8	(2,-1,0)
34.33	2.6123	64.1	(0,1,2)
34.33	2.6123	64.1	(1,0,2)
35.69	2.5157	56.2	(2,-2,1)
36.24	2.4787	21.1	(2,-1,1)
39.96	2.2562	59.6	(1,-1,3)
41.56	2.1728	23.0	(2,-2,2)
42.05	2.1488	8.5	(1,-2,2)
42.05	2.1488	8.5	(2,-1,2)
44.01	2.0575	100.0	(1,0,3)
46.68	1.9457	63.1	(1,1,0)
48.60	1.8735	12.0	(3,-2,0)
48.79	1.8666	6.4	(0,0,4)
49.88	1.8283	5.9	(2,0,0)
50.09	1.8212	12.7	(2,-2,3)
50.51	1.8070	27.2	(2,-1,3)
51.29	1.7813	16.0	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.25258

eV/atom

Energy/atom

-31.79971

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7997

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

1.3129

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 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

1.0057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.056%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4368

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249717

Reference Citation

The crystal structure and related material properties of SmCoRe2C were obtained from the Materials Project database (MP-ID: mp-3249717, 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_SmCoRe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68706363
_cell_length_b   5.68706412
_cell_length_c   7.46654635
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.98664345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCoRe2C
_chemical_formula_sum   'Sm2 Co2 Re4 C2'
_cell_volume   155.26876538
_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  0.53326892  0.46673108  0.25000000  1.0
  Sm  Sm1  1  0.46673108  0.53326892  0.75000000  1.0
  Co  Co2  1  0.26184236  0.73815764  0.25000000  1.0
  Co  Co3  1  0.73815764  0.26184236  0.75000000  1.0
  Re  Re4  1  0.82251306  0.17748694  0.06449454  1.0
  Re  Re5  1  0.17748694  0.82251306  0.93550546  1.0
  Re  Re6  1  0.17748694  0.82251306  0.56449454  1.0
  Re  Re7  1  0.82251306  0.17748694  0.43550546  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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