La4PrAl2Ru3

High-Entropy Materials HEA

MP-ID: mp-3294160 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La4PrAl2Ru3

MP-ID

mp-3294160

Elements

Sites

Density

7.0987

g/cm³

Volume

492.97

Å³

Cell a

8.6231

Cell b

8.6231

Cell c

8.6159

α Angle

109.48

β Angle

109.48

γ Angle

109.49

Space Group

Point Group

Crystal System

Monoclinic

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
12.57	7.0416	4.0	(1,-1,0)
12.58	7.0381	3.2	(1,0,0)
12.58	7.0381	3.2	(0,1,-1)
12.58	7.0380	6.5	(0,1,0)
12.59	7.0328	2.4	(0,0,1)
17.82	4.9773	13.8	(1,1,-1)
17.82	4.9761	13.7	(1,-1,1)
17.83	4.9760	13.9	(1,-1,-1)
21.87	4.0648	6.1	(2,-1,0)
21.87	4.0648	6.7	(2,-1,-1)
21.87	4.0645	6.4	(2,0,-1)
21.88	4.0628	5.6	(1,1,0)
21.88	4.0614	6.1	(1,0,1)
21.88	4.0614	2.7	(0,1,1)
21.88	4.0614	2.7	(1,0,-2)
25.30	3.5208	21.6	(2,-2,0)
25.31	3.5191	38.9	(2,0,0)
25.31	3.5190	38.7	(0,2,0)
25.33	3.5164	17.2	(0,0,2)
28.35	3.1483	18.3	(2,-2,1)
28.35	3.1483	44.7	(2,-2,-1)
28.35	3.1478	36.8	(2,1,-1)
28.35	3.1478	97.4	(1,2,-1)
28.36	3.1472	97.3	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.47077

eV/atom

Energy/atom

-24.28286

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2829

eV/atom

Volume/atom

24.65

Å³

c/a Ratio

0.9992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2418

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.6055

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.950%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4753

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.535

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294160

Reference Citation

The crystal structure and related material properties of La4PrAl2Ru3 were obtained from the Materials Project database (MP-ID: mp-3294160, 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_La4PrAl2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62308342
_cell_length_b   8.62308288
_cell_length_c   8.61588379
_cell_angle_alpha   109.47886967
_cell_angle_beta   109.47695940
_cell_angle_gamma   109.49166658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4PrAl2Ru3
_chemical_formula_sum   'La8 Pr2 Al4 Ru6'
_cell_volume   492.97126981
_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
  La  La0  1  0.24789553  0.68795489  0.43976769  1.0
  La  La1  1  0.74818719  0.80812784  0.06023231  1.0
  La  La2  1  0.43867251  0.25067015  0.69176087  1.0
  La  La3  1  0.68977867  0.43977867  0.25000000  1.0
  La  La4  1  0.05890927  0.74691163  0.80823913  1.0
  La  La5  1  0.80982037  0.05982037  0.75000000  1.0
  La  La6  1  0.20957103  0.20870048  0.20816596  1.0
  La  La7  1  0.50053452  0.00140507  0.29183404  1.0
  Pr  Pr8  1  0.28611590  0.50104034  0.00059998  1.0
  Pr  Pr9  1  0.00044036  0.28551492  0.49940002  1.0
  Al  Al10  1  0.58331594  0.58438301  0.58334677  1.0
  Al  Al11  1  0.50103523  0.99996916  0.91665323  1.0
  Al  Al12  1  0.91576562  0.50004740  0.99901717  1.0
  Al  Al13  1  0.00103023  0.91674845  0.50098283  1.0
  Ru  Ru14  1  0.25186065  0.11499328  0.86505315  1.0
  Ru  Ru15  1  0.74994113  0.38680750  0.63494685  1.0
  Ru  Ru16  1  0.86625567  0.24929170  0.11097769  1.0
  Ru  Ru17  1  0.11530408  0.86530308  0.25000000  1.0
  Ru  Ru18  1  0.63831401  0.75527898  0.38902231  1.0
  Ru  Ru19  1  0.38725208  0.63725208  0.75000000  1.0

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