PrPa3(Al8Pt3)3

High-Entropy Materials HEA

MP-ID: mp-3295152 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

PrPa3(Al8Pt3)3

MP-ID

mp-3295152

Elements

Sites

Density

8.4553

g/cm³

Volume

635.78

Å³

Cell a

7.5507

Cell b

7.5443

Cell c

13.1164

α Angle

84.48

β Angle

101.07

γ Angle

119.88

Space Group

Point Group

Crystal System

Triclinic

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
6.87	12.8722	11.7	(0,0,1)
13.54	6.5414	2.3	(0,1,0)
13.72	6.4550	19.3	(1,0,0)
13.75	6.4404	20.5	(1,-1,0)
13.76	6.4361	5.9	(0,0,2)
14.31	6.1888	4.0	(1,-1,-1)
15.19	5.8333	16.8	(0,1,1)
15.20	5.8299	10.9	(0,1,-1)
16.36	5.4190	5.0	(1,0,1)
17.76	4.9935	10.2	(1,0,-2)
17.78	4.9888	4.8	(1,-1,-2)
19.35	4.5862	4.1	(0,1,-2)
20.70	4.2907	53.3	(0,0,3)
21.06	4.2191	2.0	(1,0,2)
21.08	4.2138	4.6	(1,-1,2)
22.89	3.8848	1.3	(1,0,-3)
22.90	3.8831	3.0	(1,-1,-3)
23.65	3.7627	68.3	(1,1,0)
23.68	3.7575	69.7	(2,-1,-1)
23.70	3.7540	68.8	(1,-2,0)
23.99	3.7097	1.2	(1,1,-1)
24.02	3.7051	1.3	(2,-1,0)
24.03	3.7026	1.3	(1,-2,-1)
24.81	3.5890	2.5	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.90258

eV/atom

Energy/atom

-24.81965

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8197

eV/atom

Volume/atom

17.18

Å³

c/a Ratio

1.7371

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3536

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.649

Element Family

PostTransition-Noble

Solute Fraction

0.351

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9259

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6983

J/mol·K

Ω Parameter

0.3480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.451%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3106

smaller = more stable mixing

VEC

4.853

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6679

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295152

Reference Citation

The crystal structure and related material properties of PrPa3(Al8Pt3)3 were obtained from the Materials Project database (MP-ID: mp-3295152, 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_PrPa3(Al8Pt3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55067293
_cell_length_b   7.54429901
_cell_length_c   13.11637116
_cell_angle_alpha   84.47505881
_cell_angle_beta   101.07188213
_cell_angle_gamma   119.88114408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrPa3(Al8Pt3)3
_chemical_formula_sum   'Pr1 Pa3 Al24 Pt9'
_cell_volume   635.78163672
_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
  Pr  Pr0  1  0.23109688  0.49891511  0.19056158  1.0
  Pa  Pa1  1  0.43788825  0.83329122  0.80418009  1.0
  Pa  Pa2  1  0.56389157  0.16737892  0.19682450  1.0
  Pa  Pa3  1  0.76586786  0.50149110  0.80416323  1.0
  Al  Al4  1  0.48263998  0.16642927  0.95043470  1.0
  Al  Al5  1  0.51873192  0.83495191  0.05017136  1.0
  Al  Al6  1  0.02140586  0.16757379  0.55979614  1.0
  Al  Al7  1  0.97966108  0.83327033  0.43990537  1.0
  Al  Al8  1  0.35136498  0.83242965  0.55756626  1.0
  Al  Al9  1  0.64830904  0.16679235  0.44309387  1.0
  Al  Al10  1  0.61979144  0.83185824  0.33423550  1.0
  Al  Al11  1  0.37778942  0.16560001  0.66683646  1.0
  Al  Al12  1  0.05507656  0.48962576  0.66763998  1.0
  Al  Al13  1  0.94772630  0.51024618  0.33399421  1.0
  Al  Al14  1  0.73285090  0.84390191  0.66566974  1.0
  Al  Al15  1  0.26794029  0.15900950  0.33502034  1.0
  Al  Al16  1  0.14764420  0.49912893  0.94386969  1.0
  Al  Al17  1  0.84884704  0.50111309  0.05009567  1.0
  Al  Al18  1  0.81916493  0.83421374  0.95515290  1.0
  Al  Al19  1  0.18090229  0.16556277  0.04444492  1.0
  Al  Al20  1  0.31385545  0.50010722  0.44175330  1.0
  Al  Al21  1  0.68582202  0.50015777  0.55764969  1.0
  Al  Al22  1  0.10077385  0.83934823  0.18283983  1.0
  Al  Al23  1  0.90072857  0.16315522  0.81777720  1.0
  Al  Al24  1  0.30713521  0.36597434  0.81670240  1.0
  Al  Al25  1  0.69610091  0.63062742  0.18417050  1.0
  Al  Al26  1  0.10467481  0.96068557  0.81778257  1.0
  Al  Al27  1  0.89149314  0.03619302  0.18337537  1.0
  Pt  Pt28  1  0.38790107  0.50844204  0.63986066  1.0
  Pt  Pt29  1  0.61452754  0.49149594  0.36235111  1.0
  Pt  Pt30  1  0.17000990  0.82774416  0.99904207  1.0
  Pt  Pt31  1  0.83006517  0.17202831  0.99919074  1.0
  Pt  Pt32  1  0.29641984  0.83565583  0.36225909  1.0
  Pt  Pt33  1  0.70433633  0.16678807  0.64032056  1.0
  Pt  Pt34  1  0.04629109  0.82445193  0.63928942  1.0
  Pt  Pt35  1  0.95224637  0.17322905  0.36299235  1.0
  Pt  Pt36  1  0.49902995  0.50112910  0.99898761  1.0

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