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Sc5Cr4(P4Ir5)3

High-Entropy Materials HEA

MP-ID: mp-3310071 · Space group: Pm (#6)

Basic Information

Formula
Sc5Cr4(P4Ir5)3
MP-ID
mp-3310071
Elements
4
Sites
36
Density
11.6148
g/cm³
Volume
527.22
ų
Cell a
12.6025
Å
Cell b
12.6077
Å
Cell c
3.8344
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.07
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.10 10.9203 7.9 (1,-1,0,0)
8.10 10.9105 2.8 (0,1,-1,0)
8.11 10.9060 6.9 (1,0,-1,0)
14.05 6.3038 5.4 (1,-2,1,0)
14.05 6.3012 21.4 (2,-1,-1,0)
14.07 6.2956 7.5 (1,1,-2,0)
16.25 5.4553 2.3 (0,2,-2,0)
16.25 5.4530 1.0 (2,0,-2,0)
21.53 4.1274 15.0 (2,-3,1,0)
21.54 4.1262 15.4 (3,-2,-1,0)
21.54 4.1259 14.7 (1,-3,2,0)
21.55 4.1239 21.5 (3,-1,-2,0)
21.56 4.1220 19.0 (1,2,-3,0)
21.56 4.1213 24.7 (2,1,-3,0)
23.20 3.8344 4.6 (0,0,0,1)
24.48 3.6368 1.6 (0,3,-3,0)
24.61 3.6178 7.1 (1,-1,0,1)
24.61 3.6175 13.2 (0,1,-1,1)
24.61 3.6173 7.0 (1,0,-1,1)
27.22 3.2759 1.5 (1,-2,1,1)
27.23 3.2748 1.7 (1,1,-2,1)
28.32 3.1519 15.1 (2,-4,2,0)
28.33 3.1506 16.7 (4,-2,-2,0)
28.35 3.1478 18.0 (2,2,-4,0)
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Energy Properties

Formation Energy/atom
-0.88286
eV/atom
Energy/atom
-28.95789
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.9579
eV/atom
Volume/atom
14.65
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
9.8751
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.018730
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.417
Element Family
5d-TM
Solute Fraction
0.583
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2493
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3867
J/mol·K
Ω Parameter
0.8158
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.116%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3131
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.169
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9012
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3310071
Reference Citation

The crystal structure and related material properties of Sc5Cr4(P4Ir5)3 were obtained from the Materials Project database (MP-ID: mp-3310071, 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_Sc5Cr4(P4Ir5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.60244629
_cell_length_b   12.60765002
_cell_length_c   3.83436757
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.07295493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Cr4(P4Ir5)3
_chemical_formula_sum   'Sc5 Cr4 P12 Ir15'
_cell_volume   527.22213602
_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
  Sc  Sc0  1  0.33357791  0.66732067  0.00000000  1.0
  Sc  Sc1  1  0.66727350  0.33252602  0.00000000  1.0
  Sc  Sc2  1  0.81517643  0.00106917  0.50000000  1.0
  Sc  Sc3  1  0.00120510  0.81857304  0.50000000  1.0
  Sc  Sc4  1  0.18537347  0.18482888  0.50000000  1.0
  Cr  Cr5  1  0.45150979  0.99746261  0.00000000  1.0
  Cr  Cr6  1  0.99751740  0.45344131  0.00000000  1.0
  Cr  Cr7  1  0.54950971  0.54335596  0.00000000  1.0
  Cr  Cr8  1  0.17880961  0.37882828  0.00000000  1.0
  P  P9  1  0.17727849  0.00258097  0.00000000  1.0
  P  P10  1  0.00156949  0.17653338  0.00000000  1.0
  P  P11  1  0.82406125  0.82530149  0.00000000  1.0
  P  P12  1  0.16931844  0.48619113  0.50000000  1.0
  P  P13  1  0.51425968  0.68174850  0.50000000  1.0
  P  P14  1  0.31253433  0.82959360  0.50000000  1.0
  P  P15  1  0.68944133  0.51780333  0.50000000  1.0
  P  P16  1  0.82875142  0.30979280  0.50000000  1.0
  P  P17  1  0.48503133  0.17217259  0.50000000  1.0
  P  P18  1  0.64436649  0.99936385  0.00000000  1.0
  P  P19  1  0.00206135  0.64681020  0.00000000  1.0
  P  P20  1  0.35020322  0.35518821  0.00000000  1.0
  Ir  Ir21  1  0.35677155  0.48428604  0.50000000  1.0
  Ir  Ir22  1  0.50317379  0.86289832  0.50000000  1.0
  Ir  Ir23  1  0.12927583  0.64219739  0.50000000  1.0
  Ir  Ir24  1  0.86560571  0.50177282  0.50000000  1.0
  Ir  Ir25  1  0.63652618  0.12825713  0.50000000  1.0
  Ir  Ir26  1  0.49789491  0.36249865  0.50000000  1.0
  Ir  Ir27  1  0.62696098  0.80726901  0.00000000  1.0
  Ir  Ir28  1  0.19456870  0.82289497  0.00000000  1.0
  Ir  Ir29  1  0.81057740  0.62919729  0.00000000  1.0
  Ir  Ir30  1  0.81944881  0.19332535  0.00000000  1.0
  Ir  Ir31  1  0.37269183  0.18253346  0.00000000  1.0
  Ir  Ir32  1  0.28367118  0.00194433  0.50000000  1.0
  Ir  Ir33  1  0.00362954  0.28079402  0.50000000  1.0
  Ir  Ir34  1  0.71973327  0.71946784  0.50000000  1.0
  Ir  Ir35  1  0.00063957  0.00017839  0.00000000  1.0
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