LaYb3(Pr4Ir3)4

High-Entropy Materials HEA

MP-ID: mp-3295230 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaYb3(Pr4Ir3)4

MP-ID

mp-3295230

Elements

Sites

Density

10.5006

g/cm³

Volume

825.34

Å³

Cell a

11.2315

Cell b

11.2579

Cell c

6.5274

α Angle

90.03

β Angle

89.87

γ Angle

89.89

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.12	7.9589	1.1	(1,1,0)
11.14	7.9435	1.3	(1,-1,0)
15.74	5.6289	13.2	(0,2,0)
15.78	5.6157	13.3	(2,0,0)
22.29	3.9883	21.8	(1,2,1)
22.30	3.9872	22.0	(2,1,1)
22.30	3.9864	21.9	(1,-2,1)
22.30	3.9864	21.9	(1,2,-1)
22.31	3.9843	21.8	(2,-1,1)
22.33	3.9806	22.3	(1,-2,-1)
22.34	3.9804	21.6	(2,1,-1)
22.34	3.9794	22.6	(2,2,0)
22.36	3.9756	20.7	(2,-1,-1)
22.38	3.9717	22.6	(2,-2,0)
25.00	3.5613	2.0	(1,3,0)
25.03	3.5571	2.5	(1,-3,0)
25.05	3.5546	2.4	(3,1,0)
25.08	3.5505	2.0	(3,-1,0)
27.33	3.2637	4.6	(0,0,2)
28.46	3.1360	5.3	(1,0,2)
28.47	3.1351	5.3	(0,1,-2)
28.48	3.1342	4.9	(0,1,2)
28.50	3.1322	5.2	(1,0,-2)
28.55	3.1265	34.7	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.72030

eV/atom

Energy/atom

-39.41119

eV/atom

Energy above Hull

0.0075

eV/atom

Uncorrected Energy

-39.4112

eV/atom

Volume/atom

25.79

Å³

c/a Ratio

0.5812

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6849

J/mol·K

Ω Parameter

8.1770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.152%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5210

smaller = more stable mixing

VEC

6.281

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.881

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7535

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295230

Reference Citation

The crystal structure and related material properties of LaYb3(Pr4Ir3)4 were obtained from the Materials Project database (MP-ID: mp-3295230, 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_LaYb3(Pr4Ir3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23153063
_cell_length_b   11.25785564
_cell_length_c   6.52742022
_cell_angle_alpha   90.03182446
_cell_angle_beta   89.87062974
_cell_angle_gamma   89.88924177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYb3(Pr4Ir3)4
_chemical_formula_sum   'La1 Yb3 Pr16 Ir12'
_cell_volume   825.34249627
_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
  La  La0  1  0.28708825  0.09158302  0.39250308  1.0
  Yb  Yb1  1  0.99918277  0.99940997  0.49921949  1.0
  Yb  Yb2  1  0.00021840  0.99988031  0.99838097  1.0
  Yb  Yb3  1  0.50007873  0.50025147  0.00035544  1.0
  Pr  Pr4  1  0.28786312  0.91155065  0.88977031  1.0
  Pr  Pr5  1  0.71235840  0.08715446  0.88892076  1.0
  Pr  Pr6  1  0.71248077  0.90950908  0.38976564  1.0
  Pr  Pr7  1  0.58847582  0.78861194  0.88890724  1.0
  Pr  Pr8  1  0.59253768  0.20790132  0.38916393  1.0
  Pr  Pr9  1  0.40898403  0.79158716  0.38904362  1.0
  Pr  Pr10  1  0.41223228  0.21216322  0.88880780  1.0
  Pr  Pr11  1  0.20689009  0.41024666  0.61108096  1.0
  Pr  Pr12  1  0.21110702  0.58813082  0.11201958  1.0
  Pr  Pr13  1  0.78873206  0.41175806  0.11156472  1.0
  Pr  Pr14  1  0.79273031  0.59089740  0.61131101  1.0
  Pr  Pr15  1  0.91229909  0.71306138  0.11150618  1.0
  Pr  Pr16  1  0.90928101  0.28684563  0.60924961  1.0
  Pr  Pr17  1  0.09012396  0.71336933  0.61118416  1.0
  Pr  Pr18  1  0.08694456  0.28723150  0.10951756  1.0
  Pr  Pr19  1  0.50045682  0.49974538  0.50021764  1.0
  Ir  Ir20  1  0.84713898  0.15211297  0.24826379  1.0
  Ir  Ir21  1  0.84701487  0.84734268  0.75091423  1.0
  Ir  Ir22  1  0.15408591  0.15220361  0.74722567  1.0
  Ir  Ir23  1  0.15245824  0.84670564  0.24868200  1.0
  Ir  Ir24  1  0.65499681  0.34704679  0.74854932  1.0
  Ir  Ir25  1  0.65328326  0.65430309  0.25145665  1.0
  Ir  Ir26  1  0.34657737  0.34584851  0.25154601  1.0
  Ir  Ir27  1  0.34547977  0.65302060  0.74876059  1.0
  Ir  Ir28  1  0.49928162  0.00035491  0.12238548  1.0
  Ir  Ir29  1  0.49994899  0.99999502  0.62199563  1.0
  Ir  Ir30  1  0.99988791  0.49997932  0.87994298  1.0
  Ir  Ir31  1  0.99978114  0.50019810  0.37778794  1.0

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