Pr8Nd2(IrPt)3

高熵材料 HEA

MP-ID: mp-3295582 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Pr8Nd2(IrPt)3

MP-ID

mp-3295582

Elements

Sites

Density

10.0062

g/cm³

Volume

855.52

Å³

Cell a

11.4230

Cell b

11.4219

Cell c

6.5572

α Angle

90.00

β Angle

89.87

γ Angle

90.00

Space Group

P2_1

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
10.95	8.0769	9.2	(1,1,0)
15.51	5.7115	6.5	(2,0,0)
15.52	5.7110	6.6	(0,2,0)
22.01	4.0384	22.9	(2,2,0)
22.04	4.0339	25.7	(2,1,1)
22.05	4.0317	24.4	(1,2,1)
22.07	4.0277	24.8	(1,2,-1)
22.08	4.0258	23.7	(2,1,-1)
24.65	3.6122	2.7	(3,1,0)
24.65	3.6120	2.7	(1,3,0)
27.20	3.2786	9.1	(0,0,2)
28.18	3.1668	35.2	(3,1,1)
28.20	3.1647	33.0	(1,3,1)
28.22	3.1628	29.2	(1,3,-1)
28.23	3.1610	27.2	(3,1,-1)
28.30	3.1533	3.2	(1,0,2)
28.32	3.1513	7.5	(0,1,2)
28.34	3.1494	4.2	(1,0,-2)
31.33	2.8547	30.7	(3,2,1)
31.34	2.8539	31.4	(2,3,1)
31.38	2.8511	36.6	(2,3,-1)
31.38	2.8504	37.1	(3,2,-1)
31.43	2.8462	14.6	(2,0,2)
31.46	2.8433	28.4	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.84001

eV/atom

Energy/atom

-38.69057

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.6906

eV/atom

Volume/atom

26.74

Å³

c/a Ratio

0.5740

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0681

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2342

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2615

J/mol·K

Ω Parameter

1.2926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.765%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5370

smaller = more stable mixing

VEC

5.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.197

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8903

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295582

Reference Citation

The crystal structure and related material properties of Pr8Nd2(IrPt)3 were obtained from the Materials Project database (MP-ID: mp-3295582, 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_Pr8Nd2(IrPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.42294643
_cell_length_b   11.42192620
_cell_length_c   6.55715821
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.86782285
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8Nd2(IrPt)3
_chemical_formula_sum   'Pr16 Nd4 Ir6 Pt6'
_cell_volume   855.52360458
_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  0.08726645  0.29373874  0.12337630  1.0
  Pr  Pr1  1  0.79139221  0.40987930  0.11929543  1.0
  Pr  Pr2  1  0.20467763  0.58914467  0.12404139  1.0
  Pr  Pr3  1  0.90859835  0.70659595  0.11966223  1.0
  Pr  Pr4  1  0.41273355  0.79373874  0.37662370  1.0
  Pr  Pr5  1  0.59140165  0.20659595  0.38033777  1.0
  Pr  Pr6  1  0.29532237  0.08914467  0.37595861  1.0
  Pr  Pr7  1  0.70860779  0.90987930  0.38070457  1.0
  Pr  Pr8  1  0.41466434  0.20673540  0.87539865  1.0
  Pr  Pr9  1  0.70633265  0.09090705  0.87532659  1.0
  Pr  Pr10  1  0.29696026  0.91055584  0.87635983  1.0
  Pr  Pr11  1  0.59503651  0.79700759  0.87622403  1.0
  Pr  Pr12  1  0.08533566  0.70673540  0.62460135  1.0
  Pr  Pr13  1  0.90496349  0.29700759  0.62377597  1.0
  Pr  Pr14  1  0.20303974  0.41055584  0.62364017  1.0
  Pr  Pr15  1  0.79366735  0.59090705  0.62467341  1.0
  Nd  Nd16  1  0.99868011  0.99677733  0.99926829  1.0
  Nd  Nd17  1  0.50108111  0.50014381  0.99933273  1.0
  Nd  Nd18  1  0.50131989  0.49677733  0.50073171  1.0
  Nd  Nd19  1  0.99891889  0.00014381  0.50066727  1.0
  Ir  Ir20  1  0.85003967  0.84827779  0.74899283  1.0
  Ir  Ir21  1  0.64996033  0.34827779  0.75100717  1.0
  Ir  Ir22  1  0.00009237  0.50004206  0.38388901  1.0
  Ir  Ir23  1  0.49990763  0.00004206  0.11611099  1.0
  Ir  Ir24  1  0.49956269  0.99902158  0.61261346  1.0
  Ir  Ir25  1  0.00043731  0.49902158  0.88738654  1.0
  Pt  Pt26  1  0.15390044  0.84704497  0.25027785  1.0
  Pt  Pt27  1  0.34609956  0.34704497  0.24972215  1.0
  Pt  Pt28  1  0.65243039  0.65289494  0.25015543  1.0
  Pt  Pt29  1  0.84756961  0.15289494  0.24984457  1.0
  Pt  Pt30  1  0.34713398  0.65123298  0.74897299  1.0
  Pt  Pt31  1  0.15286602  0.15123298  0.75102701  1.0

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