Sc2ReC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292243 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sc2ReC2

MP-ID

mp-3292243

Elements

Sites

Density

7.1366

g/cm³

Volume

279.34

Å³

Cell a

4.7730

Cell b

6.2626

Cell c

9.3455

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
17.04	5.2025	6.3	(0,1,1)
20.90	4.2507	88.2	(1,0,1)
23.76	3.7451	100.0	(0,1,2)
25.32	3.5171	99.5	(1,1,1)
28.51	3.1313	29.3	(0,2,0)
30.10	2.9691	12.6	(0,2,1)
30.34	2.9464	6.0	(1,1,2)
32.09	2.7891	14.9	(0,1,3)
34.25	2.6181	56.4	(1,2,0)
34.38	2.6087	86.7	(1,0,3)
34.48	2.6012	9.8	(0,2,2)
35.61	2.5211	76.4	(1,2,1)
37.34	2.4081	62.4	(1,1,3)
37.69	2.3865	74.9	(2,0,0)
38.53	2.3364	16.5	(0,0,4)
40.86	2.2084	33.9	(0,2,3)
41.64	2.1692	1.7	(2,1,1)
44.47	2.0373	3.5	(0,3,1)
45.05	2.0126	39.9	(2,1,2)
45.24	2.0043	21.0	(1,2,3)
47.72	1.9060	12.4	(0,3,2)
47.93	1.8981	14.7	(2,2,0)
48.59	1.8738	8.4	(1,3,1)
48.62	1.8726	26.7	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.59879

eV/atom

Energy/atom

-19.61920

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6192

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

1.9580

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0122

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.400

Element Family

3d-TM

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

0.2581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.425%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5326

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-100.147

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

Sc-rich Multi-Component

Matrix Element

Sc · 0.400

Related Tasks

Related computation task IDs (1)

aaahfiet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292243

Reference Citation

The crystal structure and related material properties of Sc2ReC2 were obtained from the Materials Project database (MP-ID: mp-3292243, 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_Sc2ReC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77296498
_cell_length_b   6.26255035
_cell_length_c   9.34544956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReC2
_chemical_formula_sum   'Sc8 Re4 C8'
_cell_volume   279.34421121
_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
  Sc  Sc0  1  0.25000000  0.83627605  0.93715666  1.0
  Sc  Sc1  1  0.25000000  0.33627605  0.56284334  1.0
  Sc  Sc2  1  0.75000000  0.16372395  0.06284334  1.0
  Sc  Sc3  1  0.75000000  0.66372395  0.43715666  1.0
  Sc  Sc4  1  0.25000000  0.45381958  0.21955516  1.0
  Sc  Sc5  1  0.25000000  0.95381958  0.28044484  1.0
  Sc  Sc6  1  0.75000000  0.54618042  0.78044484  1.0
  Sc  Sc7  1  0.75000000  0.04618042  0.71955516  1.0
  Re  Re8  1  0.25000000  0.30195792  0.87851034  1.0
  Re  Re9  1  0.25000000  0.80195792  0.62148966  1.0
  Re  Re10  1  0.75000000  0.69804208  0.12148966  1.0
  Re  Re11  1  0.75000000  0.19804208  0.37851034  1.0
  C  C12  1  0.25000000  0.07033160  0.74258307  1.0
  C  C13  1  0.25000000  0.57033160  0.75741693  1.0
  C  C14  1  0.75000000  0.92966840  0.25741693  1.0
  C  C15  1  0.75000000  0.42966840  0.24258307  1.0
  C  C16  1  0.25000000  0.66359157  0.43664451  1.0
  C  C17  1  0.25000000  0.16359157  0.06335549  1.0
  C  C18  1  0.75000000  0.33640843  0.56335549  1.0
  C  C19  1  0.75000000  0.83640843  0.93664451  1.0

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