Sc5CoAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292924 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sc5CoAs2

MP-ID

mp-3292924

Elements

Sites

Density

4.6304

g/cm³

Volume

621.93

Å³

Cell a

7.1628

Cell b

7.8656

Cell c

11.0389

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
16.74	5.2959	3.7	(1,1,0)
20.31	4.3720	1.5	(1,0,2)
22.61	3.9328	3.0	(0,2,0)
23.28	3.8214	2.7	(1,1,2)
24.86	3.5814	21.7	(2,0,0)
26.16	3.4066	5.2	(2,0,1)
27.10	3.2906	21.5	(1,2,1)
27.25	3.2730	41.6	(1,0,3)
27.86	3.2029	11.6	(0,2,2)
30.57	2.9239	10.9	(1,2,2)
31.89	2.8066	1.9	(2,1,2)
32.44	2.7597	3.0	(0,0,4)
34.84	2.5752	54.0	(1,0,4)
34.84	2.5749	100.0	(2,2,1)
34.96	2.5665	18.6	(2,0,3)
35.69	2.5158	79.8	(1,2,3)
36.49	2.4621	10.1	(1,3,0)
36.72	2.4474	6.7	(1,1,4)
36.84	2.4399	1.6	(2,1,3)
37.42	2.4031	2.5	(1,3,1)
37.68	2.3874	93.7	(2,2,2)
37.99	2.3683	1.8	(0,3,2)
38.58	2.3336	22.0	(3,0,1)
39.44	2.2847	4.0	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.89421

eV/atom

Energy/atom

-13.34942

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-13.3494

eV/atom

Volume/atom

19.44

Å³

c/a Ratio

1.5411

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3907

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.625

Element Family

3d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.0283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.651%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3592

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.845

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.625

Related Tasks

Related computation task IDs (1)

aaahfjey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292924

Reference Citation

The crystal structure and related material properties of Sc5CoAs2 were obtained from the Materials Project database (MP-ID: mp-3292924, 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_Sc5CoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16280046
_cell_length_b   7.86559798
_cell_length_c   11.03888366
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5CoAs2
_chemical_formula_sum   'Sc20 Co4 As8'
_cell_volume   621.92749205
_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  0.82303614  0.96681472  0.07264518  1.0
  Sc  Sc1  1  0.32303614  0.03318528  0.42735482  1.0
  Sc  Sc2  1  0.17696386  0.46681472  0.92735482  1.0
  Sc  Sc3  1  0.67696386  0.53318528  0.57264518  1.0
  Sc  Sc4  1  0.17696386  0.03318528  0.92735482  1.0
  Sc  Sc5  1  0.67696386  0.96681472  0.57264518  1.0
  Sc  Sc6  1  0.82303614  0.53318528  0.07264518  1.0
  Sc  Sc7  1  0.32303614  0.46681472  0.42735482  1.0
  Sc  Sc8  1  0.16846186  0.75000000  0.21051987  1.0
  Sc  Sc9  1  0.66846186  0.25000000  0.28948013  1.0
  Sc  Sc10  1  0.83153814  0.25000000  0.78948013  1.0
  Sc  Sc11  1  0.33153814  0.75000000  0.71051987  1.0
  Sc  Sc12  1  0.45930537  0.75000000  0.99978919  1.0
  Sc  Sc13  1  0.95930537  0.25000000  0.50021081  1.0
  Sc  Sc14  1  0.54069463  0.25000000  0.00021081  1.0
  Sc  Sc15  1  0.04069463  0.75000000  0.49978919  1.0
  Sc  Sc16  1  0.64148626  0.75000000  0.30421844  1.0
  Sc  Sc17  1  0.14148626  0.25000000  0.19578156  1.0
  Sc  Sc18  1  0.35851374  0.25000000  0.69578156  1.0
  Sc  Sc19  1  0.85851374  0.75000000  0.80421844  1.0
  Co  Co20  1  0.43774851  0.75000000  0.49023643  1.0
  Co  Co21  1  0.93774851  0.25000000  0.00976357  1.0
  Co  Co22  1  0.56225149  0.25000000  0.50976357  1.0
  Co  Co23  1  0.06225149  0.75000000  0.99023643  1.0
  As  As24  1  0.94475456  0.50604355  0.32742781  1.0
  As  As25  1  0.44475456  0.49395645  0.17257219  1.0
  As  As26  1  0.05524544  0.00604355  0.67257219  1.0
  As  As27  1  0.55524544  0.99395645  0.82742781  1.0
  As  As28  1  0.05524544  0.49395645  0.67257219  1.0
  As  As29  1  0.55524544  0.50604355  0.82742781  1.0
  As  As30  1  0.94475456  0.99395645  0.32742781  1.0
  As  As31  1  0.44475456  0.00604355  0.17257219  1.0

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