LaYb8PrIr4

High-Entropy Materials HEA

MP-ID: mp-3295697 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

LaYb8PrIr4

MP-ID

mp-3295697

Elements

Sites

Density

10.8444

g/cm³

Volume

372.55

Å³

Cell a

8.4203

Cell b

8.4203

Cell c

7.4445

α Angle

83.22

β Angle

83.22

γ Angle

45.37

Space Group

Point Group

Crystal System

Monoclinic

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
11.48	7.7049	4.2	(1,1,0)
18.61	4.7668	1.5	(1,0,1)
19.55	4.5403	100.0	(1,0,-1)
22.06	4.0289	1.0	(1,2,0)
22.06	4.0289	1.0	(2,1,0)
23.09	3.8525	9.0	(2,2,0)
24.08	3.6961	4.0	(1,2,1)
24.08	3.6961	4.0	(2,1,1)
25.38	3.5089	3.6	(1,1,2)
27.75	3.2143	20.3	(1,0,2)
27.75	3.2143	20.3	(0,1,2)
28.11	3.1746	10.3	(1,1,-2)
29.04	3.0745	5.5	(0,1,-2)
29.04	3.0745	5.5	(1,0,-2)
29.86	2.9926	2.7	(0,2,0)
29.86	2.9926	2.7	(2,0,0)
30.06	2.9727	71.7	(1,-1,1)
31.17	2.8691	65.2	(2,1,2)
31.34	2.8542	40.9	(2,2,2)
31.70	2.8227	42.8	(2,0,1)
32.15	2.7844	42.3	(2,3,0)
32.15	2.7844	42.3	(3,2,0)
32.85	2.7266	35.9	(0,2,-1)
32.85	2.7266	35.9	(2,0,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.70638

eV/atom

Energy/atom

-40.76504

eV/atom

Energy above Hull

0.0438

eV/atom

Uncorrected Energy

-40.7650

eV/atom

Volume/atom

26.61

Å³

c/a Ratio

0.8841

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0270

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

4.2314

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.886%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4956

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.276

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295697

Reference Citation

The crystal structure and related material properties of LaYb8PrIr4 were obtained from the Materials Project database (MP-ID: mp-3295697, 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_LaYb8PrIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42026929
_cell_length_b   8.42027100
_cell_length_c   7.44454135
_cell_angle_alpha   83.21726220
_cell_angle_beta   83.21725367
_cell_angle_gamma   45.37183782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYb8PrIr4
_chemical_formula_sum   'La1 Yb8 Pr1 Ir4'
_cell_volume   372.55258302
_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  0.57080224  0.42919776  0.75000000  1.0
  Yb  Yb1  1  0.02168881  0.80299346  0.91796837  1.0
  Yb  Yb2  1  0.19700654  0.97831119  0.58203163  1.0
  Yb  Yb3  1  0.98001383  0.19580743  0.08512796  1.0
  Yb  Yb4  1  0.80419257  0.01998617  0.41487204  1.0
  Yb  Yb5  1  0.35767705  0.20187450  0.82234423  1.0
  Yb  Yb6  1  0.79812550  0.64232295  0.67765577  1.0
  Yb  Yb7  1  0.64104350  0.79739447  0.17717374  1.0
  Yb  Yb8  1  0.20260553  0.35895650  0.32282626  1.0
  Pr  Pr9  1  0.42867511  0.57132489  0.25000000  1.0
  Ir  Ir10  1  0.17499950  0.60607987  0.58082270  1.0
  Ir  Ir11  1  0.39392013  0.82500050  0.91917730  1.0
  Ir  Ir12  1  0.82417907  0.39492937  0.42158132  1.0
  Ir  Ir13  1  0.60507063  0.17582093  0.07841868  1.0

Get direct link