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Y5Mn3(P3Ir4)4

High-Entropy Materials HEA

MP-ID: mp-3297237 · Space group: P-62m (#189)

Basic Information

Formula
Y5Mn3(P3Ir4)4
MP-ID
mp-3297237
Elements
4
Sites
36
Density
12.2496
g/cm³
Volume
549.90
ų
Cell a
12.6974
Å
Cell b
12.6974
Å
Cell c
3.9384
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.95 6.3487 5.6 (2,-1,-1,0)
16.12 5.4981 2.4 (2,0,-2,0)
21.38 4.1562 20.5 (3,-1,-2,0)
24.00 3.7078 3.3 (1,0,-1,1)
26.64 3.3467 1.1 (2,-1,-1,1)
27.87 3.2017 3.3 (2,0,-2,1)
28.11 3.1744 18.3 (4,-2,-2,0)
29.28 3.0498 4.5 (4,-1,-3,0)
31.29 2.8588 22.2 (3,-1,-2,1)
35.59 2.5227 2.9 (5,-2,-3,0)
36.35 2.4715 100.0 (4,-2,-2,1)
37.29 2.4113 9.5 (4,-1,-3,1)
37.48 2.3996 5.2 (5,-1,-4,0)
40.00 2.2542 2.2 (4,0,-4,1)
41.04 2.1993 3.6 (5,0,-5,0)
42.73 2.1162 2.5 (6,-3,-3,0)
43.55 2.0781 4.5 (6,-2,-4,0)
44.20 2.0492 6.3 (5,-1,-4,1)
45.95 1.9750 7.9 (6,-1,-5,0)
46.09 1.9692 20.4 (0,0,0,2)
47.34 1.9202 18.1 (5,0,-5,1)
48.86 1.8642 2.3 (6,-3,-3,1)
49.60 1.8379 1.2 (6,-2,-4,1)
49.75 1.8327 14.4 (6,0,-6,0)
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Energy Properties

Formation Energy/atom
-0.98447
eV/atom
Energy/atom
-31.30093
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3009
eV/atom
Volume/atom
15.27
ų
c/a Ratio
0.3102

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.3474
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.018820
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333

High-Entropy Alloy Features

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
0.6384
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.683%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3621
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.736
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297237
Reference Citation

The crystal structure and related material properties of Y5Mn3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3297237, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Y5Mn3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.69741303
_cell_length_b   12.69741300
_cell_length_c   3.93839170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Mn3(P3Ir4)4
_chemical_formula_sum   'Y5 Mn3 P12 Ir16'
_cell_volume   549.89532954
_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
  Y  Y0  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y1  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y2  1  0.00000000  0.81115251  0.00000000  1.0
  Y  Y3  1  0.18884749  0.18884749  0.00000000  1.0
  Y  Y4  1  0.81115251  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.00000000  0.44875618  0.50000000  1.0
  Mn  Mn6  1  0.55124382  0.55124382  0.50000000  1.0
  Mn  Mn7  1  0.44875618  0.00000000  0.50000000  1.0
  P  P8  1  0.00000000  0.63836162  0.50000000  1.0
  P  P9  1  0.36163838  0.36163838  0.50000000  1.0
  P  P10  1  0.63836162  0.00000000  0.50000000  1.0
  P  P11  1  0.51750572  0.68881218  0.00000000  1.0
  P  P12  1  0.31118782  0.82869354  0.00000000  1.0
  P  P13  1  0.17130646  0.48249428  0.00000000  1.0
  P  P14  1  0.48249428  0.17130646  0.00000000  1.0
  P  P15  1  0.68881218  0.51750572  0.00000000  1.0
  P  P16  1  0.82869354  0.31118782  0.00000000  1.0
  P  P17  1  0.00000000  0.17754986  0.50000000  1.0
  P  P18  1  0.82245014  0.82245014  0.50000000  1.0
  P  P19  1  0.17754986  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.50622231  0.86750268  0.00000000  1.0
  Ir  Ir21  1  0.13249732  0.63872063  0.00000000  1.0
  Ir  Ir22  1  0.36127937  0.49377769  0.00000000  1.0
  Ir  Ir23  1  0.49377769  0.36127937  0.00000000  1.0
  Ir  Ir24  1  0.86750268  0.50622231  0.00000000  1.0
  Ir  Ir25  1  0.63872063  0.13249732  0.00000000  1.0
  Ir  Ir26  1  0.00000000  0.28318465  0.00000000  1.0
  Ir  Ir27  1  0.71681535  0.71681535  0.00000000  1.0
  Ir  Ir28  1  0.28318465  0.00000000  0.00000000  1.0
  Ir  Ir29  1  0.62685933  0.80649560  0.50000000  1.0
  Ir  Ir30  1  0.19350440  0.82036373  0.50000000  1.0
  Ir  Ir31  1  0.17963627  0.37314067  0.50000000  1.0
  Ir  Ir32  1  0.37314067  0.17963627  0.50000000  1.0
  Ir  Ir33  1  0.80649560  0.62685933  0.50000000  1.0
  Ir  Ir34  1  0.82036373  0.19350440  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.50000000  1.0
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