Pr5Sc3(P3Ir4)4

高熵材料 HEA

MP-ID: mp-3295188 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Pr5Sc3(P3Ir4)4

MP-ID

mp-3295188

Elements

Sites

Density

12.3177

g/cm³

Volume

577.87

Å³

Cell a

12.9001

Cell b

12.9001

Cell c

4.0097

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.73	6.4501	2.0	(2,-1,-1,0)
15.87	5.5859	5.1	(2,0,-2,0)
21.04	4.2226	12.2	(3,-1,-2,0)
22.17	4.0097	1.1	(0,0,0,1)
26.17	3.4053	3.5	(2,-1,-1,1)
27.38	3.2574	4.0	(2,0,-2,1)
27.66	3.2250	12.3	(2,2,-4,0)
27.66	3.2250	6.1	(4,-2,-2,0)
28.81	3.0985	3.3	(4,-1,-3,0)
30.75	2.9076	18.1	(3,-1,-2,1)
35.01	2.5630	3.7	(5,-2,-3,0)
35.73	2.5130	100.0	(4,-2,-2,1)
36.65	2.4518	6.9	(4,-3,-1,1)
36.65	2.4518	1.4	(4,-1,-3,1)
36.87	2.4379	6.4	(5,-4,-1,0)
36.87	2.4379	3.2	(5,-1,-4,0)
39.31	2.2918	3.3	(4,0,-4,1)
40.37	2.2344	3.9	(5,0,-5,0)
41.83	2.1595	1.2	(5,-2,-3,1)
42.02	2.1500	2.0	(3,3,-6,0)
42.83	2.1113	2.1	(4,-6,2,0)
42.83	2.1113	2.1	(6,-2,-4,0)
43.44	2.0831	5.8	(5,-1,-4,1)
45.19	2.0065	6.5	(6,-1,-5,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.11685

eV/atom

Energy/atom

-32.42212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.4221

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

0.3108

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

2.8453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4106

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295188

Reference Citation

The crystal structure and related material properties of Pr5Sc3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3295188, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pr5Sc3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.90011170
_cell_length_b   12.90011261
_cell_length_c   4.00968132
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5Sc3(P3Ir4)4
_chemical_formula_sum   'Pr5 Sc3 P12 Ir16'
_cell_volume   577.86642265
_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  0.33333300  0.66666700  0.50000000  1.0
  Pr  Pr1  1  0.66666700  0.33333300  0.50000000  1.0
  Pr  Pr2  1  0.00000000  0.81152425  0.00000000  1.0
  Pr  Pr3  1  0.18847575  0.18847575  0.00000000  1.0
  Pr  Pr4  1  0.81152425  0.00000000  0.00000000  1.0
  Sc  Sc5  1  0.00000000  0.44234019  0.50000000  1.0
  Sc  Sc6  1  0.55765981  0.55765981  0.50000000  1.0
  Sc  Sc7  1  0.44234019  1.00000000  0.50000000  1.0
  P  P8  1  1.00000000  0.64121312  0.50000000  1.0
  P  P9  1  0.35878688  0.35878688  0.50000000  1.0
  P  P10  1  0.64121312  0.00000000  0.50000000  1.0
  P  P11  1  0.51939425  0.68765692  0.00000000  1.0
  P  P12  1  0.31234308  0.83173733  0.00000000  1.0
  P  P13  1  0.16826267  0.48060575  0.00000000  1.0
  P  P14  1  0.48060575  0.16826267  0.00000000  1.0
  P  P15  1  0.68765692  0.51939425  0.00000000  1.0
  P  P16  1  0.83173733  0.31234308  0.00000000  1.0
  P  P17  1  1.00000000  0.17949736  0.50000000  1.0
  P  P18  1  0.82050264  0.82050264  0.50000000  1.0
  P  P19  1  0.17949736  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.51127969  0.86942185  0.00000000  1.0
  Ir  Ir21  1  0.13057815  0.64185885  0.00000000  1.0
  Ir  Ir22  1  0.35814115  0.48872031  0.00000000  1.0
  Ir  Ir23  1  0.48872031  0.35814115  0.00000000  1.0
  Ir  Ir24  1  0.86942185  0.51127969  0.00000000  1.0
  Ir  Ir25  1  0.64185885  0.13057815  0.00000000  1.0
  Ir  Ir26  1  1.00000000  0.28041366  0.00000000  1.0
  Ir  Ir27  1  0.71958634  0.71958634  0.00000000  1.0
  Ir  Ir28  1  0.28041366  0.00000000  0.00000000  1.0
  Ir  Ir29  1  0.62540154  0.80423288  0.50000000  1.0
  Ir  Ir30  1  0.19576712  0.82116865  0.50000000  1.0
  Ir  Ir31  1  0.17883135  0.37459846  0.50000000  1.0
  Ir  Ir32  1  0.37459846  0.17883135  0.50000000  1.0
  Ir  Ir33  1  0.80423288  0.62540154  0.50000000  1.0
  Ir  Ir34  1  0.82116865  0.19576712  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link