Sc4B12IrRu

High-Entropy Materials HEA

MP-ID: mp-3295209 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Sc4B12IrRu

MP-ID

mp-3295209

Elements

Sites

Density

5.7922

g/cm³

Volume

345.65

Å³

Cell a

3.4787

Cell b

8.8837

Cell c

11.1850

α Angle

89.96

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
7.90	11.1850	11.8	(0,0,1)
9.96	8.8837	15.5	(0,1,0)
12.73	6.9542	40.3	(0,1,-1)
15.85	5.5925	51.0	(0,0,2)
18.74	4.7342	47.3	(0,1,2)
18.76	4.7314	17.4	(0,1,-2)
19.99	4.4418	2.1	(0,2,0)
21.52	4.1292	45.6	(0,2,1)
21.53	4.1273	39.3	(0,2,-1)
23.87	3.7283	6.5	(0,0,3)
25.60	3.4793	2.7	(0,2,2)
25.61	3.4787	100.0	(1,0,0)
25.62	3.4771	4.2	(0,2,-2)
25.91	3.4387	9.2	(0,1,3)
25.92	3.4370	14.8	(0,1,-3)
26.84	3.3217	1.7	(1,0,1)
27.54	3.2392	3.4	(1,1,0)
28.69	3.1111	13.1	(1,1,-1)
30.18	2.9612	2.7	(0,3,0)
30.26	2.9538	18.2	(1,0,2)
31.24	2.8631	23.8	(0,3,1)
31.25	2.8621	9.9	(0,3,-1)
31.31	2.8566	12.5	(0,2,3)
31.33	2.8548	8.3	(0,2,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.80401

eV/atom

Energy/atom

-12.55591

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5559

eV/atom

Volume/atom

9.60

Å³

c/a Ratio

3.2153

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.5749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2963

smaller = more stable mixing

VEC

3.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.336

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295209

Reference Citation

The crystal structure and related material properties of Sc4B12IrRu were obtained from the Materials Project database (MP-ID: mp-3295209, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sc4B12IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47866466
_cell_length_b   8.88367290
_cell_length_c   11.18496870
_cell_angle_alpha   89.96221373
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4B12IrRu
_chemical_formula_sum   'Sc8 B24 Ir2 Ru2'
_cell_volume   345.65257974
_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  0.00000000  0.81343691  0.08836606  1.0
  Sc  Sc1  1  0.00000000  0.18656309  0.91163394  1.0
  Sc  Sc2  1  0.00000000  0.32012187  0.41636026  1.0
  Sc  Sc3  1  0.00000000  0.67987813  0.58363974  1.0
  Sc  Sc4  1  0.00000000  0.44610796  0.12622054  1.0
  Sc  Sc5  1  0.00000000  0.55389204  0.87377946  1.0
  Sc  Sc6  1  0.00000000  0.94201578  0.37503849  1.0
  Sc  Sc7  1  0.00000000  0.05798422  0.62496151  1.0
  B  B8  1  0.50000000  0.05380440  0.06399820  1.0
  B  B9  1  0.50000000  0.94619560  0.93600180  1.0
  B  B10  1  0.50000000  0.55365773  0.43520252  1.0
  B  B11  1  0.50000000  0.44634227  0.56479748  1.0
  B  B12  1  0.50000000  0.25274269  0.07796338  1.0
  B  B13  1  0.50000000  0.74725731  0.92203662  1.0
  B  B14  1  0.50000000  0.75115963  0.42132472  1.0
  B  B15  1  0.50000000  0.24884037  0.57867528  1.0
  B  B16  1  0.50000000  0.29456473  0.23647904  1.0
  B  B17  1  0.50000000  0.70543527  0.76352096  1.0
  B  B18  1  0.50000000  0.79394972  0.26391003  1.0
  B  B19  1  0.50000000  0.20605028  0.73608997  1.0
  B  B20  1  0.50000000  0.13027678  0.31855444  1.0
  B  B21  1  0.50000000  0.86972322  0.68144556  1.0
  B  B22  1  0.50000000  0.63014722  0.18260264  1.0
  B  B23  1  0.50000000  0.36985278  0.81739736  1.0
  B  B24  1  0.50000000  0.47986594  0.28712611  1.0
  B  B25  1  0.50000000  0.52013406  0.71287389  1.0
  B  B26  1  0.50000000  0.97902546  0.21350704  1.0
  B  B27  1  0.50000000  0.02097454  0.78649296  1.0
  B  B28  1  0.50000000  0.10380037  0.47156620  1.0
  B  B29  1  0.50000000  0.89619963  0.52843380  1.0
  B  B30  1  0.50000000  0.60336834  0.02827538  1.0
  B  B31  1  0.50000000  0.39663166  0.97172462  1.0
  Ir  Ir32  1  0.00000000  0.13874087  0.17915802  1.0
  Ir  Ir33  1  0.00000000  0.86125913  0.82084198  1.0
  Ru  Ru34  1  0.00000000  0.63902157  0.32012701  1.0
  Ru  Ru35  1  0.00000000  0.36097843  0.67987299  1.0

Get direct link