PrY7(P7Ir8)2

高熵材料 HEA

MP-ID: mp-3293679 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

PrY7(P7Ir8)2

MP-ID

mp-3293679

Elements

Sites

Density

11.0387

g/cm³

Volume

642.68

Å³

Cell a

3.9374

Cell b

12.6132

Cell c

13.1059

α Angle

80.90

β Angle

90.00

γ Angle

90.00

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
6.83	12.9410	8.4	(0,0,1)
7.10	12.4544	6.3	(0,1,0)
9.04	9.7797	3.2	(0,1,1)
10.61	8.3389	3.7	(0,1,-1)
13.69	6.4705	22.9	(0,0,2)
14.22	6.2272	29.0	(0,2,0)
14.78	5.9940	5.5	(0,2,1)
16.41	5.4028	2.8	(0,1,-2)
16.75	5.2937	9.8	(0,2,-1)
18.14	4.8899	5.3	(0,2,2)
20.59	4.3137	2.0	(0,0,3)
20.70	4.2914	47.0	(0,1,3)
21.31	4.1694	8.4	(0,2,-2)
21.40	4.1515	34.7	(0,3,0)
21.42	4.1485	6.3	(0,3,1)
22.86	3.8902	1.7	(0,1,-3)
23.15	3.8418	4.5	(0,2,3)
23.56	3.7761	2.3	(0,3,2)
24.37	3.6525	7.9	(1,1,1)
26.94	3.3094	19.8	(0,2,-3)
27.30	3.2671	22.9	(0,3,-2)
27.36	3.2593	2.0	(0,1,4)
27.57	3.2352	5.2	(0,0,4)
28.25	3.1593	6.3	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.16343

eV/atom

Energy/atom

-31.04179

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.0418

eV/atom

Volume/atom

16.91

Å³

c/a Ratio

3.3286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0090

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.421

Element Family

5d-TM

Solute Fraction

0.579

Interstitial Fraction

0.368

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1394

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4733

J/mol·K

Ω Parameter

0.5636

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.042%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4025

smaller = more stable mixing

VEC

6.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.456

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8219

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293679

Reference Citation

The crystal structure and related material properties of PrY7(P7Ir8)2 were obtained from the Materials Project database (MP-ID: mp-3293679, 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_PrY7(P7Ir8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93738155
_cell_length_b   12.61316598
_cell_length_c   13.10591629
_cell_angle_alpha   80.89957438
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrY7(P7Ir8)2
_chemical_formula_sum   'Pr1 Y7 P14 Ir16'
_cell_volume   642.68428666
_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  0.25000000  0.27912739  0.10140191  1.0
  Y  Y1  1  0.75000000  0.79073670  0.56226950  1.0
  Y  Y2  1  0.25000000  0.20961661  0.43819315  1.0
  Y  Y3  1  0.75000000  0.48017094  0.70705537  1.0
  Y  Y4  1  0.25000000  0.52057998  0.29353056  1.0
  Y  Y5  1  0.75000000  0.71932239  0.89881128  1.0
  Y  Y6  1  0.25000000  0.10410459  0.79083788  1.0
  Y  Y7  1  0.75000000  0.89629603  0.21002658  1.0
  P  P8  1  0.25000000  0.90829010  0.41155638  1.0
  P  P9  1  0.75000000  0.47138764  0.12906638  1.0
  P  P10  1  0.25000000  0.53062863  0.87053875  1.0
  P  P11  1  0.75000000  0.09183299  0.58905907  1.0
  P  P12  1  0.25000000  0.74114266  0.08041655  1.0
  P  P13  1  0.75000000  0.25554853  0.91601672  1.0
  P  P14  1  0.75000000  0.15698110  0.28323361  1.0
  P  P15  1  0.25000000  0.84368170  0.71784306  1.0
  P  P16  1  0.25000000  0.04823929  0.10051570  1.0
  P  P17  1  0.75000000  0.94612496  0.89910884  1.0
  P  P18  1  0.25000000  0.31279819  0.68887889  1.0
  P  P19  1  0.75000000  0.68786789  0.31127836  1.0
  P  P20  1  0.25000000  0.60947143  0.56501468  1.0
  P  P21  1  0.75000000  0.39161576  0.43631087  1.0
  Ir  Ir22  1  0.25000000  0.98988003  0.57622531  1.0
  Ir  Ir23  1  0.75000000  0.01014108  0.42420185  1.0
  Ir  Ir24  1  0.25000000  0.66271586  0.72809145  1.0
  Ir  Ir25  1  0.75000000  0.33960875  0.27428316  1.0
  Ir  Ir26  1  0.25000000  0.55249265  0.04878980  1.0
  Ir  Ir27  1  0.75000000  0.45322266  0.94815173  1.0
  Ir  Ir28  1  0.25000000  0.05952066  0.27334847  1.0
  Ir  Ir29  1  0.75000000  0.93922683  0.72686045  1.0
  Ir  Ir30  1  0.25000000  0.42255946  0.52499036  1.0
  Ir  Ir31  1  0.75000000  0.57851648  0.47593252  1.0
  Ir  Ir32  1  0.25000000  0.91336001  0.99692697  1.0
  Ir  Ir33  1  0.75000000  0.08209057  0.00084153  1.0
  Ir  Ir34  1  0.25000000  0.72999116  0.39556084  1.0
  Ir  Ir35  1  0.75000000  0.27021804  0.60500968  1.0
  Ir  Ir36  1  0.25000000  0.34153814  0.85776806  1.0
  Ir  Ir37  1  0.75000000  0.65935208  0.14205377  1.0

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