Ce5Sc3(P3Ir4)4

High-Entropy Materials HEA

MP-ID: mp-3293243 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ce5Sc3(P3Ir4)4

MP-ID

mp-3293243

Elements

Sites

Density

12.4782

g/cm³

Volume

569.91

Å³

Cell a

12.8405

Cell b

12.8405

Cell c

3.9913

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.79	6.4202	1.7	(2,-1,-1,0)
15.94	5.5601	5.2	(2,0,-2,0)
21.14	4.2030	12.2	(3,-1,-2,0)
22.27	3.9913	1.0	(0,0,0,1)
26.29	3.3897	2.6	(2,-1,-1,1)
27.51	3.2424	3.8	(2,0,-2,1)
27.79	3.2101	18.7	(4,-2,-2,0)
28.95	3.0842	1.5	(4,-3,-1,0)
28.95	3.0842	1.5	(4,-1,-3,0)
30.90	2.8942	16.8	(3,-1,-2,1)
35.18	2.5511	3.5	(5,-2,-3,0)
35.90	2.5015	100.0	(4,-2,-2,1)
36.83	2.4405	2.5	(3,-4,1,1)
36.83	2.4405	5.0	(4,-1,-3,1)
37.05	2.4266	4.2	(5,-4,-1,0)
37.05	2.4266	4.2	(5,-1,-4,0)
39.50	2.2812	3.2	(4,0,-4,1)
40.56	2.2240	3.5	(5,0,-5,0)
42.23	2.1401	1.6	(6,-3,-3,0)
43.04	2.1015	3.3	(6,-2,-4,0)
43.65	2.0735	5.0	(5,-1,-4,1)
45.41	1.9972	6.0	(6,-1,-5,0)
45.45	1.9956	19.8	(0,0,0,2)
46.76	1.9428	8.4	(5,-5,0,1)

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Energy Properties

Formation Energy/atom

-1.14956

eV/atom

Energy/atom

-32.65437

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6544

eV/atom

Volume/atom

15.83

Å³

c/a Ratio

0.3108

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.5075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4135

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.105

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293243

Reference Citation

The crystal structure and related material properties of Ce5Sc3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3293243, 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_Ce5Sc3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.84047076
_cell_length_b   12.84047147
_cell_length_c   3.99127892
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce5Sc3(P3Ir4)4
_chemical_formula_sum   'Ce5 Sc3 P12 Ir16'
_cell_volume   569.90781425
_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
  Ce  Ce0  1  0.33333300  0.66666700  0.50000000  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.50000000  1.0
  Ce  Ce2  1  1.00000000  0.81493670  0.00000000  1.0
  Ce  Ce3  1  0.18506330  0.18506330  0.00000000  1.0
  Ce  Ce4  1  0.81493670  1.00000000  0.00000000  1.0
  Sc  Sc5  1  1.00000000  0.44287102  0.50000000  1.0
  Sc  Sc6  1  0.55712898  0.55712898  0.50000000  1.0
  Sc  Sc7  1  0.44287102  1.00000000  0.50000000  1.0
  P  P8  1  0.00000000  0.64330526  0.50000000  1.0
  P  P9  1  0.35669474  0.35669474  0.50000000  1.0
  P  P10  1  0.64330526  0.00000000  0.50000000  1.0
  P  P11  1  0.51927048  0.68633650  0.00000000  1.0
  P  P12  1  0.31366350  0.83293399  0.00000000  1.0
  P  P13  1  0.16706601  0.48072952  0.00000000  1.0
  P  P14  1  0.48072952  0.16706601  0.00000000  1.0
  P  P15  1  0.68633650  0.51927048  0.00000000  1.0
  P  P16  1  0.83293399  0.31366350  0.00000000  1.0
  P  P17  1  0.00000000  0.17787385  0.50000000  1.0
  P  P18  1  0.82212615  0.82212615  0.50000000  1.0
  P  P19  1  0.17787385  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.51065666  0.86731843  0.00000000  1.0
  Ir  Ir21  1  0.13268157  0.64333922  0.00000000  1.0
  Ir  Ir22  1  0.35666078  0.48934334  0.00000000  1.0
  Ir  Ir23  1  0.48934334  0.35666078  0.00000000  1.0
  Ir  Ir24  1  0.86731843  0.51065666  0.00000000  1.0
  Ir  Ir25  1  0.64333922  0.13268157  0.00000000  1.0
  Ir  Ir26  1  0.00000000  0.28055332  0.00000000  1.0
  Ir  Ir27  1  0.71944668  0.71944668  0.00000000  1.0
  Ir  Ir28  1  0.28055332  0.00000000  0.00000000  1.0
  Ir  Ir29  1  0.62760438  0.80658546  0.50000000  1.0
  Ir  Ir30  1  0.19341454  0.82101892  0.50000000  1.0
  Ir  Ir31  1  0.17898108  0.37239562  0.50000000  1.0
  Ir  Ir32  1  0.37239562  0.17898108  0.50000000  1.0
  Ir  Ir33  1  0.80658546  0.62760438  0.50000000  1.0
  Ir  Ir34  1  0.82101892  0.19341454  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.50000000  1.0

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