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LuCr3P4Ir3

High-Entropy Materials HEA

MP-ID: mp-3343628 · Space group: P-6m2 (#187)

Basic Information

Formula
LuCr3P4Ir3
MP-ID
mp-3343628
Elements
4
Sites
11
Density
11.1184
g/cm³
Volume
154.06
ų
Cell a
6.9388
Å
Cell b
6.9388
Å
Cell c
3.6947
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
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
14.74 6.0092 41.4 (1,0,-1,0)
24.09 3.6947 10.1 (0,0,0,1)
28.36 3.1474 31.7 (1,0,-1,1)
29.73 3.0046 21.5 (2,0,-2,0)
35.49 2.5291 28.9 (2,-1,-1,1)
38.62 2.3311 100.0 (2,0,-2,1)
39.68 2.2713 28.4 (2,1,-3,0)
39.68 2.2713 14.2 (3,-1,-2,0)
45.27 2.0031 5.1 (0,3,-3,0)
45.27 2.0031 10.1 (3,0,-3,0)
46.96 1.9349 9.2 (2,1,-3,1)
46.96 1.9349 4.6 (3,-1,-2,1)
49.33 1.8474 18.1 (0,0,0,2)
51.77 1.7658 3.8 (1,0,-1,2)
51.93 1.7609 19.5 (3,0,-3,1)
52.77 1.7347 13.6 (2,2,-4,0)
52.77 1.7347 6.8 (4,-2,-2,0)
58.67 1.5737 6.9 (2,0,-2,2)
60.99 1.5192 3.1 (1,3,-4,1)
60.99 1.5192 3.1 (3,1,-4,1)
60.99 1.5192 3.1 (4,-1,-3,1)
65.08 1.4332 20.2 (3,-1,-2,2)
67.28 1.3917 2.4 (0,4,-4,1)
67.28 1.3917 4.9 (4,0,-4,1)
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Energy Properties

Formation Energy/atom
-0.75576
eV/atom
Energy/atom
-25.88179
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.8818
eV/atom
Volume/atom
14.01
ų
c/a Ratio
0.5325

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.1215
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.039740
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2945
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.7628
J/mol·K
Ω Parameter
11.4937
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.332%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3206
smaller = more stable mixing
VEC
6.091
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.528
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9338
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3343628
Reference Citation

The crystal structure and related material properties of LuCr3P4Ir3 were obtained from the Materials Project database (MP-ID: mp-3343628, 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_LuCr3P4Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93879264
_cell_length_b   6.93879387
_cell_length_c   3.69469680
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuCr3P4Ir3
_chemical_formula_sum   'Lu1 Cr3 P4 Ir3'
_cell_volume   154.05555285
_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
  Lu  Lu0  1  0.33333300  0.66666700  0.00000000  1.0
  Cr  Cr1  1  0.25990263  0.12995182  0.00000000  1.0
  Cr  Cr2  1  0.87004818  0.74009737  0.00000000  1.0
  Cr  Cr3  1  0.87004818  0.12995182  0.00000000  1.0
  P  P4  1  0.66666700  0.33333300  0.00000000  1.0
  P  P5  1  0.70976917  0.85488508  0.50000000  1.0
  P  P6  1  0.14511492  0.29023083  0.50000000  1.0
  P  P7  1  0.14511492  0.85488508  0.50000000  1.0
  Ir  Ir8  1  0.93920422  0.46960161  0.50000000  1.0
  Ir  Ir9  1  0.53039839  0.06079578  0.50000000  1.0
  Ir  Ir10  1  0.53039839  0.46960161  0.50000000  1.0
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