Sc4CrOsC4

High-Entropy Materials HEA

MP-ID: mp-3296528 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Sc4CrOsC4

MP-ID

mp-3296528

Elements

Sites

Density

5.7570

g/cm³

Volume

271.19

Å³

Cell a

4.7153

Cell b

6.2015

Cell c

9.2741

α Angle

90.45

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
9.54	9.2738	95.5	(0,0,1)
14.28	6.2013	6.1	(0,1,0)
17.14	5.1738	31.7	(0,1,-1)
17.26	5.1363	22.8	(0,1,1)
19.14	4.6369	3.5	(0,0,2)
21.14	4.2032	78.0	(1,0,1)
23.70	3.7535	48.6	(1,1,0)
23.87	3.7276	37.5	(0,1,-2)
24.05	3.6996	36.2	(0,1,2)
25.56	3.4851	20.6	(1,1,-1)
25.65	3.4736	49.8	(1,1,1)
26.97	3.3062	39.1	(1,0,2)
28.79	3.1006	29.7	(0,2,0)
28.88	3.0913	10.5	(0,0,3)
30.47	2.9337	17.4	(0,2,1)
32.26	2.7753	1.2	(0,1,-3)
32.46	2.7580	30.5	(0,1,3)
34.62	2.5907	53.9	(1,2,0)
34.68	2.5869	1.5	(0,2,-2)
34.70	2.5853	94.3	(1,0,3)
34.94	2.5682	22.0	(0,2,2)
35.93	2.4994	81.7	(1,2,-1)
36.06	2.4910	35.9	(1,2,1)
37.61	2.3918	52.3	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.53249

eV/atom

Energy/atom

-15.87664

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8766

eV/atom

Volume/atom

13.56

Å³

c/a Ratio

1.9668

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

0.3066

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5458

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-90.718

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfono

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296528

Reference Citation

The crystal structure and related material properties of Sc4CrOsC4 were obtained from the Materials Project database (MP-ID: mp-3296528, 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_Sc4CrOsC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71534329
_cell_length_b   6.20145433
_cell_length_c   9.27411751
_cell_angle_alpha   90.45048311
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4CrOsC4
_chemical_formula_sum   'Sc8 Cr2 Os2 C8'
_cell_volume   271.18523301
_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
  Sc  Sc0  1  0.25000000  0.66877484  0.56466722  1.0
  Sc  Sc1  1  0.75000000  0.33122516  0.43533278  1.0
  Sc  Sc2  1  0.75000000  0.83495267  0.05957744  1.0
  Sc  Sc3  1  0.25000000  0.16504733  0.94042256  1.0
  Sc  Sc4  1  0.25000000  0.54385906  0.21977420  1.0
  Sc  Sc5  1  0.75000000  0.45614094  0.78022580  1.0
  Sc  Sc6  1  0.75000000  0.96199595  0.71685807  1.0
  Sc  Sc7  1  0.25000000  0.03800405  0.28314193  1.0
  Cr  Cr8  1  0.25000000  0.71051648  0.87104248  1.0
  Cr  Cr9  1  0.75000000  0.28948352  0.12895752  1.0
  Os  Os10  1  0.75000000  0.79160080  0.37189202  1.0
  Os  Os11  1  0.25000000  0.20839920  0.62810798  1.0
  C  C12  1  0.25000000  0.44603366  0.76581262  1.0
  C  C13  1  0.75000000  0.55396634  0.23418738  1.0
  C  C14  1  0.75000000  0.06460796  0.25481398  1.0
  C  C15  1  0.25000000  0.93539204  0.74518602  1.0
  C  C16  1  0.25000000  0.82225402  0.05205768  1.0
  C  C17  1  0.75000000  0.17774598  0.94794232  1.0
  C  C18  1  0.75000000  0.66709526  0.56047203  1.0
  C  C19  1  0.25000000  0.33290474  0.43952797  1.0

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