Sc3OsC4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867215 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sc3OsC4

MP-ID

mp-867215

Elements

Sites

Density

6.6722

g/cm³

Volume

185.73

Å³

Cell a

4.4779

Cell b

6.7033

Cell c

6.7909

α Angle

104.31

β Angle

109.25

γ Angle

90.00

Space Group

C2/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
14.31	6.1876	100.0	(0,0,1)
21.10	4.2107	76.3	(1,0,-1)
27.57	3.2354	15.6	(0,2,-1)
27.58	3.2348	15.6	(0,2,0)
28.86	3.0938	27.6	(0,0,2)
29.44	3.0339	8.3	(1,0,-2)
33.39	2.6833	13.6	(1,-2,0)
34.47	2.6018	16.4	(0,2,-2)
34.49	2.6007	16.5	(0,2,1)
36.50	2.4620	69.7	(1,2,-2)
36.50	2.4615	69.8	(1,-2,-1)
40.28	2.2389	27.8	(2,0,-1)
41.70	2.1662	16.0	(1,0,-3)
41.70	2.1662	16.0	(1,0,2)
42.96	2.1053	14.2	(2,0,-2)
43.90	2.0625	20.0	(0,0,3)
44.70	2.0274	26.4	(1,2,-3)
44.71	2.0268	26.4	(1,-2,-2)
49.51	1.8411	3.4	(2,2,-2)
49.51	1.8410	1.7	(2,-2,-1)
49.51	1.8410	1.7	(2,2,-1)
50.31	1.8138	10.2	(2,0,-3)
50.31	1.8138	10.2	(2,0,1)
54.04	1.6971	6.9	(2,2,-3)

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Energy Properties

Formation Energy/atom

-0.43655

eV/atom

Energy/atom

-8.83013

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4139

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

1.5165

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

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.2631

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5534

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.505

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (4)

aaadqeou aaadvqgz aaaeknjx aaaepmnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867215

Reference Citation

The crystal structure and related material properties of Sc3OsC4 were obtained from the Materials Project database (MP-ID: mp-867215, 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_Sc3OsC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47786413
_cell_length_b   6.70330411
_cell_length_c   6.79085110
_cell_angle_alpha   104.30847458
_cell_angle_beta   109.25046908
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3OsC4
_chemical_formula_sum   'Sc6 Os2 C8'
_cell_volume   185.72935308
_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  0.49999900  0.00000000  -0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.50000100  0.00000100  1.0
  Sc  Sc2  1  0.18951463  0.09442020  0.37902826  1.0
  Sc  Sc3  1  0.19170087  0.59624914  0.38340175  1.0
  Sc  Sc4  1  0.80829913  0.40375086  0.61659925  1.0
  Sc  Sc5  1  0.81048537  0.90557980  0.62097274  1.0
  Os  Os6  1  0.00035737  0.73691188  0.00071374  1.0
  Os  Os7  1  0.99964263  0.26308812  0.99928626  1.0
  C  C8  1  0.46670601  0.31496684  0.25537527  1.0
  C  C9  1  0.78867026  0.31496684  0.25537527  1.0
  C  C10  1  0.46823946  0.81327395  0.25759299  1.0
  C  C11  1  0.78935153  0.81327395  0.25759299  1.0
  C  C12  1  0.21064747  0.18672605  0.74240801  1.0
  C  C13  1  0.53175954  0.18672605  0.74240801  1.0
  C  C14  1  0.21133074  0.68503116  0.74462273  1.0
  C  C15  1  0.53329299  0.68503116  0.74462273  1.0

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