Pr4Al18(IrPt)3

高熵材料 HEA

MP-ID: mp-3296299 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr4Al18(IrPt)3

MP-ID

mp-3296299

Elements

Sites

Density

7.6061

g/cm³

Volume

482.74

Å³

Cell a

7.6221

Cell b

7.6221

Cell c

9.5595

α Angle

90.00

β Angle

90.00

γ Angle

119.63

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
13.36	6.6254	4.9	(1,0,-1,0)
13.44	6.5886	7.7	(1,-1,0,0)
16.28	5.4458	7.1	(1,0,-1,1)
16.28	5.4450	7.0	(1,0,-1,-1)
18.56	4.7797	35.9	(0,0,0,2)
22.94	3.8760	1.0	(1,0,-1,-2)
22.99	3.8689	2.8	(1,-1,0,2)
23.21	3.8323	30.5	(1,1,-2,0)
23.34	3.8110	62.2	(2,-1,-1,0)
25.03	3.5573	6.9	(1,1,-2,1)
25.04	3.5569	6.8	(1,1,-2,-1)
25.16	3.5401	14.7	(2,-1,-1,1)
25.16	3.5399	7.5	(2,-1,-1,-1)
25.16	3.5399	7.5	(1,-2,1,1)
27.07	3.2943	3.4	(2,-2,0,0)
28.52	3.1302	4.0	(2,0,-2,1)
28.52	3.1299	1.9	(2,0,-2,-1)
28.52	3.1299	1.9	(0,2,-2,-1)
29.88	2.9902	44.4	(1,1,-2,2)
29.89	2.9897	45.1	(1,1,-2,-2)
29.99	2.9799	87.2	(2,-1,-1,2)
29.99	2.9796	86.3	(2,-1,-1,-2)
31.14	2.8718	2.3	(1,0,-1,3)
31.15	2.8715	2.2	(1,0,-1,-3)

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Energy Properties

Formation Energy/atom

-0.95506

eV/atom

Energy/atom

-20.60987

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6099

eV/atom

Volume/atom

17.24

Å³

c/a Ratio

1.2542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0406

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6520

J/mol·K

Ω Parameter

0.6228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.386%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3375

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.848

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296299

Reference Citation

The crystal structure and related material properties of Pr4Al18(IrPt)3 were obtained from the Materials Project database (MP-ID: mp-3296299, 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_Pr4Al18(IrPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62210817
_cell_length_b   7.62210736
_cell_length_c   9.55945334
_cell_angle_alpha   89.99501304
_cell_angle_beta   89.99501274
_cell_angle_gamma   119.63084747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Al18(IrPt)3
_chemical_formula_sum   'Pr4 Al18 Ir3 Pt3'
_cell_volume   482.74453164
_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  0.99487873  0.66883385  0.25009999  1.0
  Pr  Pr1  1  0.00650130  0.33221896  0.75012041  1.0
  Pr  Pr2  1  0.66778104  0.99349870  0.24987959  1.0
  Pr  Pr3  1  0.33116615  0.00512127  0.74990001  1.0
  Al  Al4  1  0.12890398  0.12978572  0.25066737  1.0
  Al  Al5  1  0.87021428  0.87109602  0.74933263  1.0
  Al  Al6  1  0.00301273  0.33084056  0.07373084  1.0
  Al  Al7  1  0.99621958  0.66931107  0.92573643  1.0
  Al  Al8  1  0.99417133  0.66538624  0.57233568  1.0
  Al  Al9  1  0.33461376  0.00582867  0.42766432  1.0
  Al  Al10  1  0.99865162  0.33048138  0.42788740  1.0
  Al  Al11  1  0.66951862  0.00134838  0.57211260  1.0
  Al  Al12  1  0.66915944  0.99698727  0.92626916  1.0
  Al  Al13  1  0.33068893  0.00378042  0.07426357  1.0
  Al  Al14  1  0.33453218  0.33148233  0.54735388  1.0
  Al  Al15  1  0.66851767  0.66546782  0.45264612  1.0
  Al  Al16  1  0.66715840  0.66710993  0.05134867  1.0
  Al  Al17  1  0.33289007  0.33284160  0.94865133  1.0
  Al  Al18  1  0.34054438  0.54235726  0.25055554  1.0
  Al  Al19  1  0.65880476  0.45505057  0.74676693  1.0
  Al  Al20  1  0.54494943  0.34119524  0.25323307  1.0
  Al  Al21  1  0.45764274  0.65945562  0.74944446  1.0
  Ir  Ir22  1  0.67093767  0.32906233  0.50000000  1.0
  Ir  Ir23  1  0.99983148  0.00016852  0.00000000  1.0
  Ir  Ir24  1  0.00025934  0.99974066  0.50000000  1.0
  Pt  Pt25  1  0.67104653  0.32895347  0.00000000  1.0
  Pt  Pt26  1  0.32858323  0.67141677  0.00000000  1.0
  Pt  Pt27  1  0.32882063  0.67117937  0.50000000  1.0

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