ZrFe3P3Ru2
High-Entropy Materials HEAMP-ID: mp-3293226 · Space group: Pnma (#62)
Basic Information
Formula
ZrFe3P3Ru2
MP-ID
mp-3293226
Elements
4
Sites
36
Density
8.2714
g/cm³
Volume
444.73
ų
Cell a
3.7033
Å
Cell b
10.1897
Å
Cell c
11.7855
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 |
|---|---|---|---|
| 15.03 | 5.8928 | 14.0 | (0,0,2) |
| 26.71 | 3.3381 | 1.9 | (1,1,1) |
| 30.34 | 2.9464 | 8.4 | (0,0,4) |
| 30.37 | 2.9427 | 7.4 | (0,3,2) |
| 30.80 | 2.9033 | 12.6 | (1,2,1) |
| 34.43 | 2.6052 | 2.4 | (1,1,3) |
| 35.23 | 2.5474 | 1.1 | (0,4,0) |
| 36.07 | 2.4899 | 5.7 | (0,4,1) |
| 37.77 | 2.3821 | 24.7 | (1,2,3) |
| 39.07 | 2.3057 | 42.5 | (1,0,4) |
| 39.10 | 2.3039 | 100.0 | (1,3,2) |
| 39.23 | 2.2965 | 5.4 | (0,1,5) |
| 40.10 | 2.2488 | 11.6 | (1,1,4) |
| 40.53 | 2.2257 | 1.6 | (0,3,4) |
| 42.25 | 2.1393 | 3.9 | (0,2,5) |
| 42.28 | 2.1374 | 2.5 | (0,4,3) |
| 43.06 | 2.1006 | 1.1 | (1,2,4) |
| 43.81 | 2.0663 | 9.6 | (1,4,1) |
| 45.15 | 2.0081 | 14.4 | (0,5,1) |
| 46.22 | 1.9643 | 4.3 | (0,0,6) |
| 46.53 | 1.9517 | 1.3 | (1,1,5) |
| 46.92 | 1.9365 | 2.9 | (0,3,5) |
| 47.12 | 1.9288 | 1.3 | (0,1,6) |
| 47.16 | 1.9270 | 1.6 | (0,4,4) |
Energy Properties
Formation Energy/atom
-0.67990
eV/atom
Energy/atom
-16.66271
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.6627
eV/atom
Volume/atom
12.35
ų
c/a Ratio
3.1824
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0479
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.4856
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.961%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2826
smaller = more stable mixing
VEC
6.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.230
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293226
Reference Citation
The crystal structure and related material properties of ZrFe3P3Ru2 were obtained from the Materials Project database (MP-ID: mp-3293226, 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_ZrFe3P3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70332762
_cell_length_b 10.18965355
_cell_length_c 11.78554405
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFe3P3Ru2
_chemical_formula_sum 'Zr4 Fe12 P12 Ru8'
_cell_volume 444.73487542
_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
Zr Zr0 1 0.25000000 0.58097621 0.71043500 1.0
Zr Zr1 1 0.25000000 0.91902379 0.21043500 1.0
Zr Zr2 1 0.75000000 0.41902379 0.28956500 1.0
Zr Zr3 1 0.75000000 0.08097621 0.78956500 1.0
Fe Fe4 1 0.25000000 0.22670205 0.17344608 1.0
Fe Fe5 1 0.25000000 0.27329795 0.67344608 1.0
Fe Fe6 1 0.75000000 0.77329795 0.82655392 1.0
Fe Fe7 1 0.75000000 0.72670205 0.32655392 1.0
Fe Fe8 1 0.25000000 0.88095760 0.69987352 1.0
Fe Fe9 1 0.25000000 0.61904240 0.19987352 1.0
Fe Fe10 1 0.75000000 0.11904240 0.30012648 1.0
Fe Fe11 1 0.75000000 0.38095760 0.80012648 1.0
Fe Fe12 1 0.25000000 0.46230052 0.93350924 1.0
Fe Fe13 1 0.25000000 0.03769948 0.43350924 1.0
Fe Fe14 1 0.75000000 0.53769948 0.06649076 1.0
Fe Fe15 1 0.75000000 0.96230052 0.56649076 1.0
P P16 1 0.25000000 0.42682138 0.11446619 1.0
P P17 1 0.25000000 0.07317862 0.61446619 1.0
P P18 1 0.75000000 0.57317862 0.88553381 1.0
P P19 1 0.75000000 0.92682138 0.38553381 1.0
P P20 1 0.25000000 0.27137955 0.85736405 1.0
P P21 1 0.25000000 0.22862045 0.35736405 1.0
P P22 1 0.75000000 0.72862045 0.14263595 1.0
P P23 1 0.75000000 0.77137955 0.64263595 1.0
P P24 1 0.25000000 0.60445219 0.38310704 1.0
P P25 1 0.25000000 0.89554781 0.88310704 1.0
P P26 1 0.75000000 0.39554781 0.61689296 1.0
P P27 1 0.75000000 0.10445219 0.11689296 1.0
Ru Ru28 1 0.25000000 0.70386547 0.98636742 1.0
Ru Ru29 1 0.25000000 0.79613453 0.48636742 1.0
Ru Ru30 1 0.75000000 0.29613453 0.01363258 1.0
Ru Ru31 1 0.75000000 0.20386547 0.51363258 1.0
Ru Ru32 1 0.25000000 0.40346196 0.48002735 1.0
Ru Ru33 1 0.25000000 0.09653804 0.98002735 1.0
Ru Ru34 1 0.75000000 0.59653804 0.51997265 1.0
Ru Ru35 1 0.75000000 0.90346196 0.01997265 1.0
