Sm2ReC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978850 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sm2ReC2

MP-ID

mp-978850

Elements

Sites

Density

9.6095

g/cm³

Volume

353.17

Å³

Cell a

5.2687

Cell b

6.6523

Cell c

10.0765

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
17.60	5.0383	3.7	(0,0,2)
19.01	4.6690	6.4	(1,0,1)
22.13	4.0164	9.0	(0,1,2)
26.80	3.3261	9.2	(0,2,0)
27.93	3.1941	9.3	(1,1,2)
29.80	2.9983	17.7	(0,1,3)
31.59	2.8323	62.9	(1,0,3)
31.82	2.8126	25.0	(1,2,0)
32.25	2.7758	22.5	(0,2,2)
33.07	2.7090	100.0	(1,2,1)
34.03	2.6344	67.9	(2,0,0)
34.42	2.6059	61.5	(1,1,3)
38.08	2.3634	10.7	(0,2,3)
38.20	2.3559	13.6	(0,1,4)
38.57	2.3345	1.0	(2,0,2)
40.97	2.2028	3.9	(2,1,2)
41.71	2.1656	4.6	(0,3,1)
41.89	2.1564	2.7	(1,2,3)
42.01	2.1507	1.6	(1,1,4)
43.84	2.0651	5.1	(2,2,0)
44.65	2.0296	6.9	(0,3,2)
45.15	2.0082	12.9	(0,2,4)
45.85	1.9790	10.7	(2,1,3)
47.12	1.9287	3.7	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.46503

eV/atom

Energy/atom

-26.81921

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8192

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

1.9125

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

Sm · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.2197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6174

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.400

Related Tasks

Related computation task IDs (5)

aaadnjfs aaadrcvr aaaeskrd aaaevlzm aaafrwwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978850

Reference Citation

The crystal structure and related material properties of Sm2ReC2 were obtained from the Materials Project database (MP-ID: mp-978850, 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_Sm2ReC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26871329
_cell_length_b   6.65226163
_cell_length_c   10.07652887
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2ReC2
_chemical_formula_sum   'Sm8 Re4 C8'
_cell_volume   353.17084218
_cell_formula_units_Z   4
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  0.75000000  0.47171659  0.78622537  1.0
  Sm  Sm1  1  0.25000000  0.02828341  0.28622537  1.0
  Sm  Sm2  1  0.75000000  0.97171659  0.71377463  1.0
  Sm  Sm3  1  0.25000000  0.52828341  0.21377463  1.0
  Sm  Sm4  1  0.75000000  0.81426498  0.05263752  1.0
  Sm  Sm5  1  0.25000000  0.18573502  0.94736248  1.0
  Sm  Sm6  1  0.75000000  0.31426498  0.44736248  1.0
  Sm  Sm7  1  0.25000000  0.68573502  0.55263752  1.0
  Re  Re8  1  0.75000000  0.77235064  0.36000066  1.0
  Re  Re9  1  0.25000000  0.72764936  0.86000066  1.0
  Re  Re10  1  0.25000000  0.22764936  0.63999934  1.0
  Re  Re11  1  0.75000000  0.27235064  0.13999934  1.0
  C  C12  1  0.25000000  0.96224398  0.74156543  1.0
  C  C13  1  0.75000000  0.53775602  0.24156543  1.0
  C  C14  1  0.25000000  0.46224398  0.75843457  1.0
  C  C15  1  0.75000000  0.03775602  0.25843457  1.0
  C  C16  1  0.25000000  0.31511066  0.45949137  1.0
  C  C17  1  0.75000000  0.18488934  0.95949137  1.0
  C  C18  1  0.25000000  0.81511066  0.04050863  1.0
  C  C19  1  0.75000000  0.68488934  0.54050863  1.0

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