Ce(Pr2Ir)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292246 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ce(Pr2Ir)3

MP-ID

mp-3292246

Elements

Sites

Density

8.9771

g/cm³

Volume

577.94

Å³

Cell a

10.0998

Cell b

10.0998

Cell c

6.5393

α Angle

90.00

β Angle

90.00

γ Angle

119.95

Space Group

P6_3mc

Point Group

6mm

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
10.11	8.7507	1.3	(1,0,-1,0)
16.93	5.2382	50.6	(1,0,-1,1)
16.93	5.2369	25.3	(1,-1,0,1)
17.55	5.0534	5.0	(1,1,-2,0)
17.56	5.0499	10.1	(2,-1,-1,0)
20.30	4.3754	6.6	(2,0,-2,0)
20.31	4.3723	3.3	(2,-2,0,0)
24.48	3.6365	8.8	(2,0,-2,1)
24.49	3.6347	4.4	(2,-2,0,1)
27.28	3.2696	11.0	(0,0,0,2)
29.16	3.0628	46.2	(1,0,-1,2)
29.16	3.0626	23.2	(1,-1,0,2)
30.28	2.9519	49.1	(2,1,-3,1)
30.29	2.9507	48.9	(3,-1,-2,1)
30.30	2.9500	49.0	(3,-2,-1,1)
30.65	2.9169	31.3	(3,0,-3,0)
30.67	2.9149	15.7	(3,-3,0,0)
32.62	2.7451	6.8	(1,1,-2,2)
32.63	2.7446	13.6	(2,-1,-1,2)
33.64	2.6639	100.0	(3,0,-3,1)
33.66	2.6624	49.9	(3,-3,0,1)
34.24	2.6191	83.1	(2,0,-2,2)
34.25	2.6185	41.5	(2,-2,0,2)
35.53	2.5267	34.8	(2,2,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.57796

eV/atom

Energy/atom

-37.01220

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.0122

eV/atom

Volume/atom

28.90

Å³

c/a Ratio

0.6475

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1565

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

2.4316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4910

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.076

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.600

Related Tasks

Related computation task IDs (1)

aaahfiew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292246

Reference Citation

The crystal structure and related material properties of Ce(Pr2Ir)3 were obtained from the Materials Project database (MP-ID: mp-3292246, 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_Ce(Pr2Ir)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.09975325
_cell_length_b   10.09975332
_cell_length_c   6.53926314
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.95347213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(Pr2Ir)3
_chemical_formula_sum   'Ce2 Pr12 Ir6'
_cell_volume   577.94219336
_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
  Ce  Ce0  1  0.33337392  0.66662608  0.49301787  1.0
  Ce  Ce1  1  0.66662608  0.33337392  0.99301787  1.0
  Pr  Pr2  1  0.12524323  0.87475677  0.25090707  1.0
  Pr  Pr3  1  0.74950096  0.87480332  0.25082378  1.0
  Pr  Pr4  1  0.12519668  0.25049904  0.25082378  1.0
  Pr  Pr5  1  0.87475677  0.12524323  0.75090707  1.0
  Pr  Pr6  1  0.25049904  0.12519668  0.75082378  1.0
  Pr  Pr7  1  0.87480332  0.74950096  0.75082378  1.0
  Pr  Pr8  1  0.53734883  0.46265117  0.44110773  1.0
  Pr  Pr9  1  0.92546509  0.46269425  0.44119510  1.0
  Pr  Pr10  1  0.53730575  0.07453491  0.44119510  1.0
  Pr  Pr11  1  0.46265117  0.53734883  0.94110773  1.0
  Pr  Pr12  1  0.07453491  0.53730575  0.94119510  1.0
  Pr  Pr13  1  0.46269425  0.92546509  0.94119510  1.0
  Ir  Ir14  1  0.80752226  0.19247774  0.17721098  1.0
  Ir  Ir15  1  0.38498917  0.19249373  0.17738230  1.0
  Ir  Ir16  1  0.80750627  0.61501083  0.17738230  1.0
  Ir  Ir17  1  0.19247774  0.80752226  0.67721098  1.0
  Ir  Ir18  1  0.61501083  0.80750627  0.67738230  1.0
  Ir  Ir19  1  0.19249373  0.38498917  0.67738230  1.0

Get direct link