Sc2Si4IrRh7

High-Entropy Materials HEA

MP-ID: mp-3292844 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Sc2Si4IrRh7

MP-ID

mp-3292844

Elements

Sites

Density

9.3498

g/cm³

Volume

395.98

Å³

Cell a

4.0382

Cell b

8.8610

Cell c

11.0665

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
9.98	8.8610	6.2	(0,1,0)
12.80	6.9169	2.9	(0,1,1)
16.02	5.5332	15.0	(0,0,2)
18.91	4.6933	15.8	(0,1,2)
21.61	4.1131	9.1	(0,2,1)
22.01	4.0382	2.6	(1,0,0)
24.22	3.6746	11.8	(1,1,0)
25.54	3.4874	6.3	(1,1,1)
25.76	3.4584	1.0	(0,2,2)
26.17	3.4055	33.2	(0,1,3)
27.34	3.2619	5.2	(1,0,2)
29.17	3.0611	2.4	(1,1,2)
31.04	2.8816	89.6	(1,2,1)
31.35	2.8538	4.3	(0,3,1)
31.56	2.8349	14.4	(0,2,3)
32.36	2.7666	11.5	(0,0,4)
33.95	2.6409	5.5	(0,1,4)
34.13	2.6268	20.3	(1,2,2)
34.42	2.6057	3.1	(0,3,2)
34.45	2.6034	2.2	(1,1,3)
38.36	2.3467	16.0	(0,2,4)
38.63	2.3305	100.0	(1,3,1)
38.81	2.3202	61.8	(1,2,3)
39.07	2.3056	13.7	(0,3,3)

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Energy Properties

Formation Energy/atom

-1.00941

eV/atom

Energy/atom

-20.95262

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9526

eV/atom

Volume/atom

14.14

Å³

c/a Ratio

2.7405

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.6916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.459%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3198

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.932

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292844

Reference Citation

The crystal structure and related material properties of Sc2Si4IrRh7 were obtained from the Materials Project database (MP-ID: mp-3292844, 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_Sc2Si4IrRh7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03819510
_cell_length_b   8.86098337
_cell_length_c   11.06647729
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Si4IrRh7
_chemical_formula_sum   'Sc4 Si8 Ir2 Rh14'
_cell_volume   395.98489194
_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  0.14365785  0.82457915  1.0
  Sc  Sc1  1  0.25000000  0.35634215  0.32457915  1.0
  Sc  Sc2  1  0.75000000  0.85802846  0.17535442  1.0
  Sc  Sc3  1  0.75000000  0.64197154  0.67535442  1.0
  Si  Si4  1  0.25000000  0.41341660  0.63889984  1.0
  Si  Si5  1  0.25000000  0.08658340  0.13889984  1.0
  Si  Si6  1  0.75000000  0.58711644  0.36184091  1.0
  Si  Si7  1  0.75000000  0.91288356  0.86184091  1.0
  Si  Si8  1  0.25000000  0.61851423  0.05979166  1.0
  Si  Si9  1  0.25000000  0.88148577  0.55979166  1.0
  Si  Si10  1  0.75000000  0.38037774  0.93978729  1.0
  Si  Si11  1  0.75000000  0.11962226  0.43978729  1.0
  Ir  Ir12  1  0.25000000  0.61566856  0.50009437  1.0
  Ir  Ir13  1  0.25000000  0.88433144  0.00009437  1.0
  Rh  Rh14  1  0.75000000  0.38372328  0.49829937  1.0
  Rh  Rh15  1  0.75000000  0.11627672  0.99829937  1.0
  Rh  Rh16  1  0.25000000  0.69894276  0.26600785  1.0
  Rh  Rh17  1  0.25000000  0.80105724  0.76600785  1.0
  Rh  Rh18  1  0.75000000  0.30289817  0.73276594  1.0
  Rh  Rh19  1  0.75000000  0.19710183  0.23276594  1.0
  Rh  Rh20  1  0.25000000  0.17137342  0.56169601  1.0
  Rh  Rh21  1  0.25000000  0.32862658  0.06169601  1.0
  Rh  Rh22  1  0.75000000  0.82968946  0.43918177  1.0
  Rh  Rh23  1  0.75000000  0.67031054  0.93918177  1.0
  Rh  Rh24  1  0.25000000  0.01040735  0.34346066  1.0
  Rh  Rh25  1  0.25000000  0.48959265  0.84346066  1.0
  Rh  Rh26  1  0.75000000  0.99024736  0.65824177  1.0
  Rh  Rh27  1  0.75000000  0.50975264  0.15824177  1.0

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