Sc5Cr2C7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292962 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sc5Cr2C7

MP-ID

mp-3292962

Elements

Sites

Density

4.1820

g/cm³

Volume

163.93

Å³

Cell a

7.7811

Cell b

7.7811

Cell c

3.1952

α Angle

90.00

β Angle

90.00

γ Angle

122.07

Space Group

Cmmm

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
13.00	6.8079	14.7	(1,-1,0,0)
13.43	6.5936	13.2	(1,0,-1,0)
22.87	3.8880	3.0	(2,-1,-1,0)
26.18	3.4039	1.6	(2,-2,0,0)
30.92	2.8924	1.2	(1,-1,0,1)
31.10	2.8754	12.7	(1,0,-1,1)
35.04	2.5611	19.8	(3,-2,-1,0)
35.54	2.5259	47.2	(3,-1,-2,0)
36.37	2.4704	31.3	(2,1,-3,0)
36.40	2.4685	8.6	(2,-1,-1,1)
36.88	2.4370	63.4	(1,1,-2,1)
38.65	2.3296	100.0	(2,-2,0,1)
39.27	2.2944	2.8	(2,0,-2,1)
39.72	2.2693	2.0	(3,-3,0,0)
41.07	2.1979	10.8	(3,0,-3,0)
45.38	1.9984	12.6	(3,-2,-1,1)
45.79	1.9815	1.1	(1,-3,2,1)
45.79	1.9815	1.1	(3,-1,-2,1)
48.31	1.8841	15.9	(2,2,-4,0)
48.33	1.8834	2.2	(3,-4,1,0)
48.33	1.8834	2.2	(4,-3,-1,0)
49.36	1.8464	1.6	(4,-1,-3,0)
50.25	1.8158	1.7	(3,1,-4,0)
50.39	1.8108	2.9	(0,3,-3,1)

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Energy Properties

Formation Energy/atom

-0.48846

eV/atom

Energy/atom

-11.68630

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6863

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

0.4106

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3938

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002400

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

0.9923

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2498

J/mol·K

Ω Parameter

0.2482

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.174%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5604

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-95.423

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9032

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (1)

aaahfjgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292962

Reference Citation

The crystal structure and related material properties of Sc5Cr2C7 were obtained from the Materials Project database (MP-ID: mp-3292962, 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_Sc5Cr2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78111091
_cell_length_b   7.78111137
_cell_length_c   3.19516856
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.07132928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Cr2C7
_chemical_formula_sum   'Sc5 Cr2 C7'
_cell_volume   163.93028004
_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
  Sc  Sc0  1  0.07838931  0.33871479  0.50000000  1.0
  Sc  Sc1  1  0.33871479  0.07838931  0.50000000  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc3  1  0.92161069  0.66128521  0.50000000  1.0
  Sc  Sc4  1  0.66128521  0.92161069  0.50000000  1.0
  Cr  Cr5  1  0.71169927  0.28830073  0.00000000  1.0
  Cr  Cr6  1  0.28830073  0.71169927  0.00000000  1.0
  C  C7  1  0.00000000  0.00000000  0.00000000  1.0
  C  C8  1  0.00000000  0.50000000  0.00000000  1.0
  C  C9  1  0.50000000  0.00000000  0.00000000  1.0
  C  C10  1  0.17758994  0.17758994  0.00000000  1.0
  C  C11  1  0.82241006  0.82241006  0.00000000  1.0
  C  C12  1  0.62363306  0.37636694  0.50000000  1.0
  C  C13  1  0.37636694  0.62363306  0.50000000  1.0

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