Yb2Pr(GaIr)2

High-Entropy Materials HEA

MP-ID: mp-3292325 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Yb2Pr(GaIr)2

MP-ID

mp-3292325

Elements

Sites

Density

11.1775

g/cm³

Volume

600.70

Å³

Cell a

5.6817

Cell b

7.7320

Cell c

13.6737

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

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
12.95	6.8368	14.8	(0,0,2)
15.60	5.6817	9.1	(1,0,0)
19.39	4.5785	7.6	(1,1,0)
20.46	4.3416	9.1	(1,1,1)
23.00	3.8660	13.0	(0,2,0)
23.38	3.8042	9.2	(1,1,2)
26.07	3.4184	7.1	(0,0,4)
26.49	3.3652	13.6	(0,2,2)
28.68	3.1124	6.1	(1,2,1)
30.32	2.9483	14.2	(0,2,3)
30.52	2.9291	1.6	(1,0,4)
30.88	2.8955	6.9	(1,2,2)
31.49	2.8409	2.0	(2,0,0)
32.69	2.7392	25.5	(1,1,4)
33.61	2.6666	25.3	(2,1,0)
34.26	2.6173	25.8	(2,1,1)
34.27	2.6169	36.5	(1,2,3)
35.04	2.5609	37.4	(0,2,4)
38.35	2.3471	42.6	(1,3,0)
38.56	2.3347	20.5	(1,2,4)
38.93	2.3133	7.5	(1,3,1)
39.14	2.3016	100.0	(2,1,3)
39.36	2.2893	1.9	(2,2,0)
39.54	2.2790	35.6	(0,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.88524

eV/atom

Energy/atom

-33.75195

eV/atom

Energy above Hull

0.1112

eV/atom

Uncorrected Energy

-33.7520

eV/atom

Volume/atom

21.45

Å³

c/a Ratio

2.4066

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

5.0973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4669

smaller = more stable mixing

VEC

7.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.988

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfihx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292325

Reference Citation

The crystal structure and related material properties of Yb2Pr(GaIr)2 were obtained from the Materials Project database (MP-ID: mp-3292325, 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_Yb2Pr(GaIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68172449
_cell_length_b   7.73201482
_cell_length_c   13.67368805
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Pr(GaIr)2
_chemical_formula_sum   'Yb8 Pr4 Ga8 Ir8'
_cell_volume   600.70122298
_cell_formula_units_Z   4
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
  Yb  Yb0  1  0.14391843  0.89531844  0.59225851  1.0
  Yb  Yb1  1  0.85608157  0.10468156  0.09225851  1.0
  Yb  Yb2  1  0.14391843  0.60468156  0.40774149  1.0
  Yb  Yb3  1  0.85608157  0.39531844  0.90774149  1.0
  Yb  Yb4  1  0.85608157  0.10468156  0.40774149  1.0
  Yb  Yb5  1  0.14391843  0.89531844  0.90774149  1.0
  Yb  Yb6  1  0.85608157  0.39531844  0.59225851  1.0
  Yb  Yb7  1  0.14391843  0.60468156  0.09225851  1.0
  Pr  Pr8  1  0.38446971  0.25061944  0.75000000  1.0
  Pr  Pr9  1  0.61553029  0.74938056  0.25000000  1.0
  Pr  Pr10  1  0.38446971  0.24938056  0.25000000  1.0
  Pr  Pr11  1  0.61553029  0.75061944  0.75000000  1.0
  Ga  Ga12  1  0.87855912  0.09711362  0.75000000  1.0
  Ga  Ga13  1  0.12144088  0.90288638  0.25000000  1.0
  Ga  Ga14  1  0.87855912  0.40288638  0.25000000  1.0
  Ga  Ga15  1  0.12144088  0.59711362  0.75000000  1.0
  Ga  Ga16  1  0.38693445  0.25000000  0.50000000  1.0
  Ga  Ga17  1  0.61306555  0.75000000  0.00000000  1.0
  Ga  Ga18  1  0.61306555  0.75000000  0.50000000  1.0
  Ga  Ga19  1  0.38693445  0.25000000  0.00000000  1.0
  Ir  Ir20  1  0.64481667  0.03090894  0.59413338  1.0
  Ir  Ir21  1  0.35518333  0.96909106  0.09413338  1.0
  Ir  Ir22  1  0.64481667  0.46909106  0.40586662  1.0
  Ir  Ir23  1  0.35518333  0.53090894  0.90586662  1.0
  Ir  Ir24  1  0.35518333  0.96909106  0.40586662  1.0
  Ir  Ir25  1  0.64481667  0.03090894  0.90586662  1.0
  Ir  Ir26  1  0.35518333  0.53090894  0.59413338  1.0
  Ir  Ir27  1  0.64481667  0.46909106  0.09413338  1.0

Get direct link