Er2P3Ir4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292108 · Space group: P-62m (#189)
Basic Information
Formula
Er2P3Ir4
MP-ID
mp-3292108
Elements
3
Sites
36
Density
13.9332
g/cm³
Volume
570.30
ų
Cell a
12.8872
Å
Cell b
12.8872
Å
Cell c
3.9651
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
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.74 | 6.4436 | 2.9 | (2,-1,-1,0) |
| 21.06 | 4.2183 | 2.4 | (3,-1,-2,0) |
| 26.39 | 3.3769 | 2.7 | (2,-1,-1,1) |
| 27.69 | 3.2218 | 19.8 | (4,-2,-2,0) |
| 30.95 | 2.8891 | 14.3 | (3,-1,-2,1) |
| 33.02 | 2.7130 | 1.9 | (3,0,-3,1) |
| 35.05 | 2.5604 | 3.2 | (5,-2,-3,0) |
| 35.92 | 2.5004 | 100.0 | (4,-2,-2,1) |
| 36.84 | 2.4400 | 15.9 | (4,-1,-3,1) |
| 36.91 | 2.4355 | 8.1 | (5,-1,-4,0) |
| 39.49 | 2.2818 | 2.3 | (4,0,-4,1) |
| 40.41 | 2.2321 | 1.5 | (0,5,-5,0) |
| 40.41 | 2.2321 | 3.0 | (5,0,-5,0) |
| 42.07 | 2.1479 | 3.3 | (6,-3,-3,0) |
| 42.88 | 2.1092 | 4.1 | (6,-2,-4,0) |
| 43.61 | 2.0753 | 3.1 | (4,-5,1,1) |
| 43.61 | 2.0753 | 3.1 | (5,-1,-4,1) |
| 45.24 | 2.0045 | 8.6 | (6,-1,-5,0) |
| 45.77 | 1.9825 | 20.1 | (0,0,0,2) |
| 46.70 | 1.9451 | 2.9 | (0,5,-5,1) |
| 46.70 | 1.9451 | 5.9 | (5,0,-5,1) |
| 48.18 | 1.8886 | 2.5 | (6,-3,-3,1) |
| 48.97 | 1.8601 | 15.2 | (6,0,-6,0) |
| 49.69 | 1.8348 | 2.6 | (4,-7,3,0) |
Energy Properties
Formation Energy/atom
-1.13155
eV/atom
Energy/atom
-34.94205
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.9421
eV/atom
Volume/atom
15.84
ų
c/a Ratio
0.3077
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
1.3329
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.452%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3974
smaller = more stable mixing
VEC
8.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
11.405
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.450
Family
Ir-rich Multi-Component
Matrix Element
Ir · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292108
Reference Citation
The crystal structure and related material properties of Er2P3Ir4 were obtained from the Materials Project database (MP-ID: mp-3292108, 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
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Raw CIF Data
# generated using pymatgen
data_Er2P3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.88722604
_cell_length_b 12.88722680
_cell_length_c 3.96507084
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2P3Ir4
_chemical_formula_sum 'Er8 P12 Ir16'
_cell_volume 570.29622629
_cell_formula_units_Z 4
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
Er Er0 1 0.33333300 0.66666700 0.50000000 1.0
Er Er1 1 0.66666700 0.33333300 0.50000000 1.0
Er Er2 1 0.00000000 0.81491391 0.00000000 1.0
Er Er3 1 0.18508609 0.18508609 0.00000000 1.0
Er Er4 1 0.81491391 1.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.44538987 0.50000000 1.0
Er Er6 1 0.55461013 0.55461013 0.50000000 1.0
Er Er7 1 0.44538987 1.00000000 0.50000000 1.0
P P8 1 1.00000000 0.65318047 0.50000000 1.0
P P9 1 0.34681953 0.34681953 0.50000000 1.0
P P10 1 0.65318047 0.00000000 0.50000000 1.0
P P11 1 0.51690600 0.69000824 0.00000000 1.0
P P12 1 0.30999176 0.82689776 0.00000000 1.0
P P13 1 0.17310224 0.48309400 0.00000000 1.0
P P14 1 0.48309400 0.17310224 0.00000000 1.0
P P15 1 0.69000824 0.51690600 0.00000000 1.0
P P16 1 0.82689776 0.30999176 0.00000000 1.0
P P17 1 1.00000000 0.17563964 0.50000000 1.0
P P18 1 0.82436036 0.82436036 0.50000000 1.0
P P19 1 0.17563964 0.00000000 0.50000000 1.0
Ir Ir20 1 0.50652998 0.86485722 0.00000000 1.0
Ir Ir21 1 0.13514278 0.64167376 0.00000000 1.0
Ir Ir22 1 0.35832624 0.49347002 0.00000000 1.0
Ir Ir23 1 0.49347002 0.35832624 0.00000000 1.0
Ir Ir24 1 0.86485722 0.50652998 0.00000000 1.0
Ir Ir25 1 0.64167376 0.13514278 0.00000000 1.0
Ir Ir26 1 0.00000000 0.27297730 0.00000000 1.0
Ir Ir27 1 0.72702270 0.72702270 0.00000000 1.0
Ir Ir28 1 0.27297730 1.00000000 0.00000000 1.0
Ir Ir29 1 0.63144081 0.81056435 0.50000000 1.0
Ir Ir30 1 0.18943565 0.82087746 0.50000000 1.0
Ir Ir31 1 0.17912254 0.36855919 0.50000000 1.0
Ir Ir32 1 0.36855919 0.17912254 0.50000000 1.0
Ir Ir33 1 0.81056435 0.63144081 0.50000000 1.0
Ir Ir34 1 0.82087746 0.18943565 0.50000000 1.0
Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0
