Pr3Al12(OsRu)2

High-Entropy Materials HEA

MP-ID: mp-3292417 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Pr3Al12(OsRu)2

MP-ID

mp-3292417

Elements

Sites

Density

6.6907

g/cm³

Volume

659.73

Å³

Cell a

8.8682

Cell b

8.8888

Cell c

9.6716

α Angle

90.00

β Angle

90.00

γ Angle

120.08

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.53	7.6741	15.4	(1,0,0)
14.71	6.0201	15.3	(0,1,1)
14.74	6.0115	7.9	(1,0,1)
18.35	4.8358	7.9	(0,0,2)
19.98	4.4444	9.2	(1,-2,0)
20.03	4.4341	1.7	(1,1,0)
21.72	4.0912	6.6	(1,0,2)
23.13	3.8460	27.1	(0,2,0)
23.18	3.8370	13.3	(2,0,0)
24.92	3.5738	29.8	(0,2,1)
24.97	3.5666	14.2	(2,0,1)
27.29	3.2682	2.9	(1,1,2)
29.68	3.0101	100.0	(0,2,2)
29.72	3.0058	50.1	(2,0,2)
30.06	2.9733	7.2	(0,1,3)
30.07	2.9722	3.7	(1,0,3)
30.73	2.9092	4.7	(1,-3,0)
30.82	2.9015	4.9	(2,1,0)
35.00	2.5640	2.8	(0,3,0)
35.08	2.5580	4.9	(3,0,0)
36.03	2.4929	7.9	(1,-3,2)
36.07	2.4898	25.1	(1,2,2)
36.10	2.4880	8.0	(2,1,2)
36.25	2.4784	15.3	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.66129

eV/atom

Energy/atom

-17.80953

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8095

eV/atom

Volume/atom

17.36

Å³

c/a Ratio

1.0906

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4221

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.632

Element Family

PostTransition-Noble

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

3.0192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.121%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3276

smaller = more stable mixing

VEC

4.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfill

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292417

Reference Citation

The crystal structure and related material properties of Pr3Al12(OsRu)2 were obtained from the Materials Project database (MP-ID: mp-3292417, 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

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Raw CIF Data

# generated using pymatgen
data_Pr3Al12(OsRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86814943
_cell_length_b   8.88883856
_cell_length_c   9.67155128
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.07720329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Al12(OsRu)2
_chemical_formula_sum   'Pr6 Al24 Os4 Ru4'
_cell_volume   659.73026172
_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
  Pr  Pr0  1  0.19416365  0.38447492  0.25000000  1.0
  Pr  Pr1  1  0.80583635  0.61552508  0.75000000  1.0
  Pr  Pr2  1  0.61345988  0.80672994  0.25000000  1.0
  Pr  Pr3  1  0.38654012  0.19327006  0.75000000  1.0
  Pr  Pr4  1  0.19416365  0.80968772  0.25000000  1.0
  Pr  Pr5  1  0.80583635  0.19031228  0.75000000  1.0
  Al  Al6  1  0.33280574  0.66640387  0.00228396  1.0
  Al  Al7  1  0.66719426  0.33359613  0.99771604  1.0
  Al  Al8  1  0.66719426  0.33359613  0.50228396  1.0
  Al  Al9  1  0.33280574  0.66640387  0.49771604  1.0
  Al  Al10  1  0.16280647  0.32524888  0.57471758  1.0
  Al  Al11  1  0.83719353  0.67475112  0.42528242  1.0
  Al  Al12  1  0.67389079  0.83694540  0.57408826  1.0
  Al  Al13  1  0.83719353  0.67475112  0.07471758  1.0
  Al  Al14  1  0.32610921  0.16305460  0.42591174  1.0
  Al  Al15  1  0.16280647  0.32524888  0.92528242  1.0
  Al  Al16  1  0.16280647  0.83755658  0.57471758  1.0
  Al  Al17  1  0.32610921  0.16305460  0.07408826  1.0
  Al  Al18  1  0.83719353  0.16244342  0.42528242  1.0
  Al  Al19  1  0.67389079  0.83694540  0.92591174  1.0
  Al  Al20  1  0.83719353  0.16244342  0.07471758  1.0
  Al  Al21  1  0.16280647  0.83755658  0.92528242  1.0
  Al  Al22  1  0.56355979  0.12614064  0.25000000  1.0
  Al  Al23  1  0.43644021  0.87385936  0.75000000  1.0
  Al  Al24  1  0.87622454  0.43811227  0.25000000  1.0
  Al  Al25  1  0.12377546  0.56188773  0.75000000  1.0
  Al  Al26  1  0.56355979  0.43741915  0.25000000  1.0
  Al  Al27  1  0.43644021  0.56258085  0.75000000  1.0
  Al  Al28  1  0.99958992  0.99979496  0.25000000  1.0
  Al  Al29  1  0.00041008  0.00020504  0.75000000  1.0
  Os  Os30  1  0.50000000  0.00000000  0.00000000  1.0
  Os  Os31  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os32  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os33  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru34  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru35  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru36  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru37  1  0.00000000  0.00000000  0.50000000  1.0

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