PrZr3(Al3Ir)6

高熵材料 HEA

MP-ID: mp-3293493 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

PrZr3(Al3Ir)6

MP-ID

mp-3293493

Elements

Sites

Density

7.5742

g/cm³

Volume

450.21

Å³

Cell a

7.4758

Cell b

7.4614

Cell c

9.2917

α Angle

90.00

β Angle

90.00

γ Angle

119.70

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
13.64	6.4939	1.1	(1,0,0)
13.66	6.4814	3.6	(0,1,0)
13.71	6.4581	5.9	(1,-1,0)
16.66	5.3228	5.8	(1,0,1)
16.68	5.3159	3.5	(0,1,1)
19.10	4.6459	66.6	(0,0,2)
23.56	3.7760	1.3	(0,1,2)
23.59	3.7714	1.2	(1,-1,2)
23.72	3.7514	48.4	(1,1,0)
23.81	3.7378	48.2	(2,-1,0)
23.85	3.7307	48.8	(1,-2,0)
25.61	3.4786	8.3	(1,1,1)
25.69	3.4677	8.7	(2,-1,1)
25.73	3.4620	9.0	(1,-2,1)
27.63	3.2291	2.1	(2,-2,0)
29.13	3.0652	3.8	(2,0,1)
29.18	3.0599	2.4	(0,2,1)
30.63	2.9187	100.0	(1,1,2)
30.70	2.9123	98.2	(2,-1,2)
30.74	2.9089	97.0	(1,-2,2)
32.02	2.7956	1.8	(1,0,3)
32.03	2.7946	1.1	(0,1,3)
33.68	2.6614	1.0	(2,0,2)
33.72	2.6579	2.5	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.92254

eV/atom

Energy/atom

-19.95780

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9578

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

1.2429

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.4487

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2914

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.277

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293493

Reference Citation

The crystal structure and related material properties of PrZr3(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3293493, 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_PrZr3(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47577537
_cell_length_b   7.46140513
_cell_length_c   9.29169872
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.69756713
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrZr3(Al3Ir)6
_chemical_formula_sum   'Pr1 Zr3 Al18 Ir6'
_cell_volume   450.21305519
_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  0.32971769  0.00713820  0.75000000  1.0
  Zr  Zr1  1  0.99321440  0.67172874  0.25000000  1.0
  Zr  Zr2  1  0.00689427  0.32971811  0.75000000  1.0
  Zr  Zr3  1  0.67223560  0.99408897  0.25000000  1.0
  Al  Al4  1  0.12250876  0.12473931  0.25000000  1.0
  Al  Al5  1  0.86835603  0.87472655  0.75000000  1.0
  Al  Al6  1  0.99801254  0.33472231  0.07651250  1.0
  Al  Al7  1  0.99774262  0.66162877  0.92956396  1.0
  Al  Al8  1  0.99774262  0.66162877  0.57043604  1.0
  Al  Al9  1  0.33514033  0.99863906  0.41813723  1.0
  Al  Al10  1  0.99801254  0.33472231  0.42348750  1.0
  Al  Al11  1  0.66912741  0.00095817  0.57066144  1.0
  Al  Al12  1  0.66912741  0.00095817  0.92933856  1.0
  Al  Al13  1  0.33514033  0.99863906  0.08186277  1.0
  Al  Al14  1  0.33211863  0.33543753  0.54876654  1.0
  Al  Al15  1  0.66763368  0.66768712  0.44084986  1.0
  Al  Al16  1  0.66763368  0.66768712  0.05915014  1.0
  Al  Al17  1  0.33211863  0.33543753  0.95123346  1.0
  Al  Al18  1  0.33784036  0.55279456  0.25000000  1.0
  Al  Al19  1  0.67013891  0.45591200  0.75000000  1.0
  Al  Al20  1  0.55393970  0.33997062  0.25000000  1.0
  Al  Al21  1  0.44704319  0.65213506  0.75000000  1.0
  Ir  Ir22  1  0.67346704  0.32869246  0.00253713  1.0
  Ir  Ir23  1  0.32812247  0.67257587  0.00269845  1.0
  Ir  Ir24  1  0.32812247  0.67257587  0.49730155  1.0
  Ir  Ir25  1  0.67346704  0.32869246  0.49746287  1.0
  Ir  Ir26  1  0.99769182  0.99818216  0.00295944  1.0
  Ir  Ir27  1  0.99769182  0.99818216  0.49704056  1.0

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