Pr4Al15(SiIr2)3

高熵材料 HEA

MP-ID: mp-3296213 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Pr4Al15(SiIr2)3

MP-ID

mp-3296213

Elements

Sites

Density

7.7838

g/cm³

Volume

470.59

Å³

Cell a

7.5638

Cell b

7.5451

Cell c

9.4989

α Angle

89.95

β Angle

89.93

γ Angle

119.76

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
13.49	6.5661	9.4	(1,0,0)
13.52	6.5499	3.1	(0,1,0)
13.55	6.5345	16.3	(1,-1,0)
16.40	5.4058	10.9	(1,0,1)
16.43	5.3968	4.3	(1,0,-1)
16.43	5.3963	4.7	(0,1,1)
16.45	5.3882	7.1	(0,1,-1)
18.68	4.7494	66.8	(0,0,2)
23.11	3.8479	1.4	(0,1,2)
23.15	3.8422	1.9	(1,-1,2)
23.15	3.8421	1.6	(0,1,-2)
23.15	3.8415	2.3	(1,-1,-2)
23.47	3.7908	56.9	(1,1,0)
23.52	3.7819	55.0	(2,-1,0)
23.58	3.7726	57.6	(1,-2,0)
25.28	3.5232	12.6	(1,1,1)
25.31	3.5184	14.1	(1,1,-1)
25.34	3.5150	14.2	(2,-1,1)
25.36	3.5122	12.5	(2,-1,-1)
25.40	3.5071	14.5	(1,-2,-1)
25.41	3.5052	13.3	(1,-2,1)
27.23	3.2749	1.9	(0,2,0)
27.30	3.2672	5.4	(2,-2,0)
28.76	3.1047	4.9	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.91111

eV/atom

Energy/atom

-20.87806

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8781

eV/atom

Volume/atom

16.81

Å³

c/a Ratio

1.2558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.536

Element Family

PostTransition-Noble

Solute Fraction

0.464

Interstitial Fraction

0.107

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1818

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8252

J/mol·K

Ω Parameter

1.4384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3296

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.838

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8525

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfobl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296213

Reference Citation

The crystal structure and related material properties of Pr4Al15(SiIr2)3 were obtained from the Materials Project database (MP-ID: mp-3296213, 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_Pr4Al15(SiIr2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56381358
_cell_length_b   7.54512749
_cell_length_c   9.49887601
_cell_angle_alpha   89.95281797
_cell_angle_beta   89.93471059
_cell_angle_gamma   119.76215011
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Al15(SiIr2)3
_chemical_formula_sum   'Pr4 Al15 Si3 Ir6'
_cell_volume   470.59284335
_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  0.99298849  0.66952767  0.24550302  1.0
  Pr  Pr1  1  0.00455761  0.33464962  0.75410761  1.0
  Pr  Pr2  1  0.67735986  0.99750411  0.24843520  1.0
  Pr  Pr3  1  0.32749164  0.00002333  0.75187553  1.0
  Al  Al4  1  0.87027306  0.87148129  0.74910849  1.0
  Al  Al5  1  0.99607976  0.66613601  0.56523067  1.0
  Al  Al6  1  0.33718444  0.00218471  0.42810999  1.0
  Al  Al7  1  0.00344830  0.33610983  0.43260520  1.0
  Al  Al8  1  0.66556038  0.99749911  0.57127067  1.0
  Al  Al9  1  0.66207401  0.99277334  0.92566816  1.0
  Al  Al10  1  0.34054861  0.00764952  0.07505111  1.0
  Al  Al11  1  0.33470722  0.33380875  0.55379523  1.0
  Al  Al12  1  0.66167377  0.66275704  0.45135485  1.0
  Al  Al13  1  0.65821684  0.66203942  0.05057781  1.0
  Al  Al14  1  0.33787162  0.33495490  0.94372604  1.0
  Al  Al15  1  0.33466218  0.54483789  0.25038246  1.0
  Al  Al16  1  0.66113178  0.45458334  0.74966252  1.0
  Al  Al17  1  0.54498309  0.33820113  0.25112097  1.0
  Al  Al18  1  0.45584975  0.65951443  0.74938172  1.0
  Si  Si19  1  0.13731286  0.13137914  0.25151431  1.0
  Si  Si20  1  0.00531891  0.33204814  0.07324352  1.0
  Si  Si21  1  0.99350052  0.67134321  0.92764384  1.0
  Ir  Ir22  1  0.68521903  0.33636293  0.00164184  1.0
  Ir  Ir23  1  0.31152294  0.66130120  0.99948460  1.0
  Ir  Ir24  1  0.32694072  0.66854714  0.49974281  1.0
  Ir  Ir25  1  0.67046420  0.32884643  0.49954782  1.0
  Ir  Ir26  1  0.00165889  0.00275815  0.00668146  1.0
  Ir  Ir27  1  0.00139953  0.00117821  0.49353151  1.0

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