YFeP3Rh4
High-Entropy Materials HEAMP-ID: mp-3293632 · Space group: Pnma (#62)
Basic Information
Formula
YFeP3Rh4
MP-ID
mp-3293632
Elements
4
Sites
36
Density
8.4814
g/cm³
Volume
508.49
ų
Cell a
3.8665
Å
Cell b
10.6517
Å
Cell c
12.3468
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.35 | 6.1734 | 1.4 | (0,0,2) |
| 16.65 | 5.3259 | 2.4 | (0,2,0) |
| 18.14 | 4.8903 | 4.8 | (0,2,1) |
| 23.17 | 3.8390 | 1.2 | (0,1,3) |
| 27.21 | 3.2768 | 3.5 | (1,0,2) |
| 28.93 | 3.0867 | 6.5 | (0,0,4) |
| 29.01 | 3.0778 | 13.6 | (0,3,2) |
| 29.45 | 3.0330 | 9.8 | (1,2,1) |
| 32.07 | 2.7909 | 1.6 | (1,2,2) |
| 34.29 | 2.6152 | 2.2 | (1,3,0) |
| 34.45 | 2.6031 | 3.6 | (0,4,1) |
| 36.06 | 2.4908 | 6.9 | (1,2,3) |
| 36.76 | 2.4451 | 1.5 | (0,4,2) |
| 37.28 | 2.4123 | 51.7 | (1,0,4) |
| 37.34 | 2.4080 | 100.0 | (1,3,2) |
| 37.38 | 2.4056 | 2.1 | (0,1,5) |
| 38.26 | 2.3527 | 11.0 | (1,1,4) |
| 38.65 | 2.3295 | 6.1 | (0,3,4) |
| 40.26 | 2.2403 | 2.1 | (0,2,5) |
| 40.34 | 2.2357 | 1.3 | (0,4,3) |
| 41.83 | 2.1593 | 5.7 | (1,4,1) |
| 43.09 | 2.0993 | 7.7 | (0,5,1) |
| 44.00 | 2.0578 | 4.9 | (0,0,6) |
| 44.70 | 2.0273 | 1.9 | (0,3,5) |
Energy Properties
Formation Energy/atom
-0.98229
eV/atom
Energy/atom
-18.56875
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5688
eV/atom
Volume/atom
14.12
ų
c/a Ratio
3.1933
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.4117
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.014580
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.7135
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.737%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3331
smaller = more stable mixing
VEC
6.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.249
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293632
Reference Citation
The crystal structure and related material properties of YFeP3Rh4 were obtained from the Materials Project database (MP-ID: mp-3293632, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YFeP3Rh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86645766
_cell_length_b 10.65169603
_cell_length_c 12.34677177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFeP3Rh4
_chemical_formula_sum 'Y4 Fe4 P12 Rh16'
_cell_volume 508.49354463
_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
Y Y0 1 0.25000000 0.58280252 0.70757488 1.0
Y Y1 1 0.25000000 0.91719748 0.20757488 1.0
Y Y2 1 0.75000000 0.41719748 0.29242512 1.0
Y Y3 1 0.75000000 0.08280252 0.79242512 1.0
Fe Fe4 1 0.25000000 0.46108167 0.93684199 1.0
Fe Fe5 1 0.25000000 0.03891833 0.43684199 1.0
Fe Fe6 1 0.75000000 0.53891833 0.06315801 1.0
Fe Fe7 1 0.75000000 0.96108167 0.56315801 1.0
P P8 1 0.25000000 0.42636112 0.10999830 1.0
P P9 1 0.25000000 0.07363888 0.60999830 1.0
P P10 1 0.75000000 0.57363888 0.89000170 1.0
P P11 1 0.75000000 0.92636112 0.39000170 1.0
P P12 1 0.25000000 0.26882442 0.86852897 1.0
P P13 1 0.25000000 0.23117558 0.36852897 1.0
P P14 1 0.75000000 0.73117558 0.13147103 1.0
P P15 1 0.75000000 0.76882442 0.63147103 1.0
P P16 1 0.25000000 0.60002530 0.38917235 1.0
P P17 1 0.25000000 0.89997470 0.88917235 1.0
P P18 1 0.75000000 0.39997470 0.61082765 1.0
P P19 1 0.75000000 0.10002530 0.11082765 1.0
Rh Rh20 1 0.25000000 0.71223876 0.98499139 1.0
Rh Rh21 1 0.25000000 0.78776124 0.48499139 1.0
Rh Rh22 1 0.75000000 0.28776124 0.01500861 1.0
Rh Rh23 1 0.75000000 0.21223876 0.51500861 1.0
Rh Rh24 1 0.25000000 0.40755155 0.48047490 1.0
Rh Rh25 1 0.25000000 0.09244845 0.98047490 1.0
Rh Rh26 1 0.75000000 0.59244845 0.51952510 1.0
Rh Rh27 1 0.75000000 0.90755155 0.01952510 1.0
Rh Rh28 1 0.25000000 0.22993096 0.17650484 1.0
Rh Rh29 1 0.25000000 0.27006904 0.67650484 1.0
Rh Rh30 1 0.75000000 0.77006904 0.82349516 1.0
Rh Rh31 1 0.75000000 0.72993096 0.32349516 1.0
Rh Rh32 1 0.25000000 0.88350197 0.70064194 1.0
Rh Rh33 1 0.25000000 0.61649803 0.20064194 1.0
Rh Rh34 1 0.75000000 0.11649803 0.29935806 1.0
Rh Rh35 1 0.75000000 0.38350197 0.79935806 1.0
