SrY3P7Ir8
High-Entropy Materials HEAMP-ID: mp-3294429 · Space group: P2_1/m (#11)
Basic Information
Formula
SrY3P7Ir8
MP-ID
mp-3294429
Elements
4
Sites
38
Density
10.8055
g/cm³
Volume
648.17
ų
Cell a
3.9545
Å
Cell b
12.6531
Å
Cell c
13.0964
Å
α Angle
81.53
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.82 | 12.9537 | 14.4 | (0,0,1) |
| 7.06 | 12.5153 | 8.7 | (0,1,0) |
| 9.07 | 9.7461 | 3.6 | (0,1,1) |
| 10.53 | 8.4036 | 2.9 | (0,1,-1) |
| 13.67 | 6.4769 | 25.9 | (0,0,2) |
| 14.15 | 6.2576 | 33.6 | (0,2,0) |
| 14.79 | 5.9906 | 5.9 | (0,2,1) |
| 16.31 | 5.4349 | 4.0 | (0,1,-2) |
| 16.62 | 5.3354 | 16.3 | (0,2,-1) |
| 18.20 | 4.8731 | 6.2 | (0,2,2) |
| 20.57 | 4.3179 | 1.4 | (0,0,3) |
| 20.75 | 4.2807 | 55.3 | (0,1,3) |
| 21.14 | 4.2018 | 9.5 | (0,2,-2) |
| 21.30 | 4.1718 | 30.4 | (0,3,0) |
| 21.39 | 4.1533 | 8.4 | (0,3,1) |
| 22.75 | 3.9083 | 2.3 | (0,1,-3) |
| 23.24 | 3.8271 | 5.3 | (0,2,3) |
| 23.61 | 3.7689 | 2.7 | (0,3,2) |
| 24.29 | 3.6644 | 6.4 | (1,1,1) |
| 26.41 | 3.3752 | 1.1 | (1,0,2) |
| 26.76 | 3.3320 | 22.4 | (0,2,-3) |
| 27.07 | 3.2934 | 20.2 | (0,3,-2) |
| 27.41 | 3.2535 | 1.8 | (0,1,4) |
| 27.54 | 3.2384 | 7.6 | (0,0,4) |
Energy Properties
Formation Energy/atom
-1.11759
eV/atom
Energy/atom
-30.48473
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.4847
eV/atom
Volume/atom
17.06
ų
c/a Ratio
3.3117
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0242
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.421
Element Family
5d-TM
Solute Fraction
0.579
Interstitial Fraction
0.368
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1785
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7981
J/mol·K
Ω Parameter
0.7225
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4285
smaller = more stable mixing
VEC
6.211
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.828
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8501
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294429
Reference Citation
The crystal structure and related material properties of SrY3P7Ir8 were obtained from the Materials Project database (MP-ID: mp-3294429, 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_SrY3P7Ir8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95453652
_cell_length_b 12.65313675
_cell_length_c 13.09639892
_cell_angle_alpha 81.53421323
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrY3P7Ir8
_chemical_formula_sum 'Sr2 Y6 P14 Ir16'
_cell_volume 648.16805639
_cell_formula_units_Z 2
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
Sr Sr0 1 0.25000000 0.10728810 0.78976248 1.0
Sr Sr1 1 0.75000000 0.89271190 0.21023752 1.0
Y Y2 1 0.25000000 0.28175077 0.10029046 1.0
Y Y3 1 0.75000000 0.71824923 0.89970954 1.0
Y Y4 1 0.25000000 0.51992853 0.29269449 1.0
Y Y5 1 0.75000000 0.48007147 0.70730551 1.0
Y Y6 1 0.25000000 0.21009253 0.43973396 1.0
Y Y7 1 0.75000000 0.78990747 0.56026604 1.0
P P8 1 0.25000000 0.05690462 0.09909296 1.0
P P9 1 0.75000000 0.94309538 0.90090704 1.0
P P10 1 0.25000000 0.31781896 0.68569663 1.0
P P11 1 0.75000000 0.68218104 0.31430337 1.0
P P12 1 0.25000000 0.60921439 0.56581944 1.0
P P13 1 0.75000000 0.39078561 0.43418056 1.0
P P14 1 0.25000000 0.84300589 0.71862163 1.0
P P15 1 0.75000000 0.15699411 0.28137837 1.0
P P16 1 0.75000000 0.25973483 0.92059065 1.0
P P17 1 0.25000000 0.74026517 0.07940935 1.0
P P18 1 0.75000000 0.09153472 0.58681159 1.0
P P19 1 0.25000000 0.90846528 0.41318841 1.0
P P20 1 0.75000000 0.46999082 0.12865725 1.0
P P21 1 0.25000000 0.53000918 0.87134275 1.0
Ir Ir22 1 0.25000000 0.98603779 0.57571432 1.0
Ir Ir23 1 0.75000000 0.01396221 0.42428568 1.0
Ir Ir24 1 0.25000000 0.66239748 0.73020086 1.0
Ir Ir25 1 0.75000000 0.33760252 0.26979914 1.0
Ir Ir26 1 0.25000000 0.54890792 0.05083894 1.0
Ir Ir27 1 0.75000000 0.45109208 0.94916106 1.0
Ir Ir28 1 0.25000000 0.06663827 0.27367662 1.0
Ir Ir29 1 0.75000000 0.93336173 0.72632338 1.0
Ir Ir30 1 0.25000000 0.42319734 0.52231930 1.0
Ir Ir31 1 0.75000000 0.57680266 0.47768070 1.0
Ir Ir32 1 0.25000000 0.91631211 0.99601025 1.0
Ir Ir33 1 0.75000000 0.08368789 0.00398975 1.0
Ir Ir34 1 0.25000000 0.72697916 0.39974211 1.0
Ir Ir35 1 0.75000000 0.27302084 0.60025789 1.0
Ir Ir36 1 0.25000000 0.34351579 0.85862123 1.0
Ir Ir37 1 0.75000000 0.65648421 0.14137877 1.0
