La13PrIrPd5

High-Entropy Materials HEA

MP-ID: mp-3294762 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

La13PrIrPd5

MP-ID

mp-3294762

Elements

Sites

Density

7.2413

g/cm³

Volume

612.50

Å³

Cell a

10.3440

Cell b

10.3231

Cell c

6.6279

α Angle

89.85

β Angle

90.00

γ Angle

120.07

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
9.88	8.9521	10.9	(1,-1,0)
9.90	8.9340	8.5	(0,1,0)
13.36	6.6279	2.7	(0,0,1)
16.63	5.3308	4.3	(0,1,1)
16.63	5.3307	14.2	(1,-1,-1)
16.63	5.3307	14.2	(1,0,1)
16.65	5.3229	31.2	(1,-1,1)
16.68	5.3152	3.6	(0,1,-1)
17.14	5.1720	1.0	(2,-1,0)
17.18	5.1615	28.3	(1,-2,0)
19.84	4.4761	5.2	(2,-2,0)
19.88	4.4670	1.8	(0,2,0)
21.80	4.0775	2.3	(2,-1,1)
21.85	4.0671	1.3	(1,-2,1)
23.97	3.7120	1.8	(2,-2,-1)
26.32	3.3855	14.4	(3,-2,0)
26.36	3.3806	12.6	(2,-3,0)
26.39	3.3777	5.8	(1,-3,0)
26.39	3.3777	5.8	(1,2,0)
26.90	3.3139	23.3	(0,0,2)
28.70	3.1102	27.0	(0,1,2)
28.71	3.1094	82.0	(1,-1,-2)
28.74	3.1063	77.4	(1,-1,2)
28.76	3.1040	31.0	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.56295

eV/atom

Energy/atom

-29.72533

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7253

eV/atom

Volume/atom

30.63

Å³

c/a Ratio

0.6408

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3686

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.650

Element Family

Lanthanide

Solute Fraction

0.350

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9262

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7001

J/mol·K

Ω Parameter

0.2329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5031

smaller = more stable mixing

VEC

5.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6681

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294762

Reference Citation

The crystal structure and related material properties of La13PrIrPd5 were obtained from the Materials Project database (MP-ID: mp-3294762, 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_La13PrIrPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.34400235
_cell_length_b   10.32307344
_cell_length_c   6.62790513
_cell_angle_alpha   89.84798258
_cell_angle_beta   90.00000002
_cell_angle_gamma   120.06709466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La13PrIrPd5
_chemical_formula_sum   'La13 Pr1 Ir1 Pd5'
_cell_volume   612.50336976
_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  0.33120575  0.66241351  0.46727484  1.0
  La  La1  1  0.66634964  0.33270028  0.95850858  1.0
  La  La2  1  0.12557866  0.87363094  0.24172560  1.0
  La  La3  1  0.74805328  0.87363094  0.24172560  1.0
  La  La4  1  0.12749498  0.25498895  0.25060297  1.0
  La  La5  1  0.88288508  0.13142775  0.74288433  1.0
  La  La6  1  0.24854067  0.13142775  0.74288433  1.0
  La  La7  1  0.87329957  0.74659814  0.74095652  1.0
  La  La8  1  0.53416289  0.46168869  0.43763070  1.0
  La  La9  1  0.92752580  0.46168869  0.43763070  1.0
  La  La10  1  0.53496059  0.06992018  0.44369462  1.0
  La  La11  1  0.45687219  0.53561848  0.93587939  1.0
  La  La12  1  0.07874629  0.53561848  0.93587939  1.0
  Pr  Pr13  1  0.46420307  0.92840615  0.94519478  1.0
  Ir  Ir14  1  0.18879061  0.37758122  0.69793308  1.0
  Pd  Pd15  1  0.80969099  0.18726147  0.19668246  1.0
  Pd  Pd16  1  0.37757048  0.18726147  0.19668246  1.0
  Pd  Pd17  1  0.81141759  0.62283518  0.19707622  1.0
  Pd  Pd18  1  0.18829098  0.81265186  0.69562271  1.0
  Pd  Pd19  1  0.62436188  0.81265186  0.69562271  1.0

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