Sc5Cu(B2Ir5)2

High-Entropy Materials HEA

MP-ID: mp-3294791 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Sc5Cu(B2Ir5)2

MP-ID

mp-3294791

Elements

Sites

Density

13.7298

g/cm³

Volume

272.58

Å³

Cell a

3.0415

Cell b

9.4667

Cell c

9.4667

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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
9.34	9.4667	3.0	(0,1,0)
13.23	6.6940	1.5	(0,1,1)
18.75	4.7334	6.4	(0,2,0)
20.98	4.2336	42.8	(0,2,1)
26.63	3.3470	10.9	(0,2,2)
29.37	3.0415	95.2	(1,0,0)
29.85	2.9936	38.5	(0,3,1)
32.33	2.7691	3.8	(1,1,1)
34.15	2.6256	54.0	(0,3,2)
35.07	2.5588	2.4	(1,2,0)
36.37	2.4702	55.2	(1,2,1)
38.02	2.3667	26.3	(0,4,0)
39.24	2.2960	88.5	(0,4,1)
40.06	2.2509	32.9	(1,2,2)
40.42	2.2313	14.9	(0,3,3)
42.36	2.1336	100.0	(1,3,1)
42.72	2.1168	56.5	(0,4,2)
45.65	1.9875	63.7	(1,3,2)
48.05	1.8933	1.3	(0,5,0)
48.75	1.8678	21.6	(1,4,0)
49.07	1.8566	1.5	(0,5,1)
49.76	1.8325	48.2	(1,4,1)
50.75	1.7991	9.9	(1,3,3)
52.68	1.7375	32.3	(1,4,2)

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Energy Properties

Formation Energy/atom

-0.86403

eV/atom

Energy/atom

-31.90494

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9049

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

3.1125

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6843

J/mol·K

Ω Parameter

0.4997

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3464

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.749

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294791

Reference Citation

The crystal structure and related material properties of Sc5Cu(B2Ir5)2 were obtained from the Materials Project database (MP-ID: mp-3294791, 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_Sc5Cu(B2Ir5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04151103
_cell_length_b   9.46671728
_cell_length_c   9.46671728
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Cu(B2Ir5)2
_chemical_formula_sum   'Sc5 Cu1 B4 Ir10'
_cell_volume   272.57637465
_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  0.00000000  0.17552400  0.67800706  1.0
  Sc  Sc1  1  0.00000000  0.82447600  0.32199294  1.0
  Sc  Sc2  1  0.00000000  0.32199294  0.17552400  1.0
  Sc  Sc3  1  0.00000000  0.67800706  0.82447600  1.0
  Sc  Sc4  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.00000000  0.63166689  0.11753613  1.0
  B  B7  1  0.00000000  0.36833311  0.88246387  1.0
  B  B8  1  0.00000000  0.88246387  0.63166689  1.0
  B  B9  1  0.00000000  0.11753613  0.36833311  1.0
  Ir  Ir10  1  0.50000000  0.06563831  0.21451210  1.0
  Ir  Ir11  1  0.50000000  0.93436169  0.78548790  1.0
  Ir  Ir12  1  0.50000000  0.78548790  0.06563831  1.0
  Ir  Ir13  1  0.50000000  0.42605027  0.72366797  1.0
  Ir  Ir14  1  0.50000000  0.21451210  0.93436169  1.0
  Ir  Ir15  1  0.50000000  0.57394973  0.27633203  1.0
  Ir  Ir16  1  0.50000000  0.72366797  0.57394973  1.0
  Ir  Ir17  1  0.50000000  0.27633203  0.42605027  1.0
  Ir  Ir18  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir19  1  0.50000000  0.50000000  0.00000000  1.0

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