Zr4Co7P12Ru13
High-Entropy Materials HEAMP-ID: mp-3295641 · Space group: Pm (#6)
Basic Information
Formula
Zr4Co7P12Ru13
MP-ID
mp-3295641
Elements
4
Sites
36
Density
8.7225
g/cm³
Volume
468.90
ų
Cell a
3.7522
Å
Cell b
10.4394
Å
Cell c
11.9708
Å
α Angle
90.11
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
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 |
|---|---|---|---|
| 11.24 | 7.8756 | 1.4 | (0,1,-1) |
| 14.80 | 5.9854 | 8.5 | (0,0,2) |
| 16.99 | 5.2197 | 3.6 | (0,2,0) |
| 17.09 | 5.1880 | 1.4 | (0,1,2) |
| 18.53 | 4.7881 | 1.1 | (0,2,-1) |
| 18.56 | 4.7811 | 1.3 | (0,2,1) |
| 26.32 | 3.3861 | 1.2 | (1,1,1) |
| 28.07 | 3.1791 | 5.2 | (1,0,2) |
| 29.36 | 3.0421 | 1.1 | (1,1,-2) |
| 29.67 | 3.0109 | 11.5 | (0,3,-2) |
| 29.72 | 3.0057 | 12.1 | (0,3,2) |
| 29.86 | 2.9927 | 12.3 | (0,0,4) |
| 30.26 | 2.9534 | 10.4 | (1,2,-1) |
| 30.28 | 2.9517 | 8.8 | (1,2,1) |
| 32.97 | 2.7164 | 3.2 | (1,2,-2) |
| 33.01 | 2.7139 | 1.1 | (1,2,2) |
| 33.91 | 2.6435 | 1.8 | (1,1,3) |
| 34.22 | 2.6200 | 1.2 | (0,3,3) |
| 35.17 | 2.5514 | 3.4 | (1,3,0) |
| 35.18 | 2.5510 | 4.3 | (0,4,-1) |
| 35.21 | 2.5489 | 4.8 | (0,4,1) |
| 37.11 | 2.4229 | 14.5 | (1,2,-3) |
| 37.15 | 2.4202 | 13.8 | (1,2,3) |
| 38.33 | 2.3483 | 99.8 | (1,3,-2) |
Energy Properties
Formation Energy/atom
-0.82055
eV/atom
Energy/atom
-18.10340
eV/atom
Energy above Hull
0.0012
eV/atom
Uncorrected Energy
-18.1034
eV/atom
Volume/atom
13.02
ų
c/a Ratio
3.1904
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0126
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.361
Element Family
4d-TM
Solute Fraction
0.639
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2966
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.7798
J/mol·K
Ω Parameter
1.4397
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.078%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2788
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.185
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9353
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295641
Reference Citation
The crystal structure and related material properties of Zr4Co7P12Ru13 were obtained from the Materials Project database (MP-ID: mp-3295641, 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_Zr4Co7P12Ru13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75214986
_cell_length_b 10.43934700
_cell_length_c 11.97081052
_cell_angle_alpha 90.11372986
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Co7P12Ru13
_chemical_formula_sum 'Zr4 Co7 P12 Ru13'
_cell_volume 468.89565688
_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
Zr Zr0 1 0.25000000 0.58196790 0.70712974 1.0
Zr Zr1 1 0.25000000 0.91680177 0.20599968 1.0
Zr Zr2 1 0.75000000 0.41843542 0.29446681 1.0
Zr Zr3 1 0.75000000 0.08293120 0.79563580 1.0
Co Co4 1 0.25000000 0.61033851 0.20020792 1.0
Co Co5 1 0.75000000 0.11234399 0.29916545 1.0
Co Co6 1 0.75000000 0.38587350 0.80068290 1.0
Co Co7 1 0.25000000 0.46080218 0.93293328 1.0
Co Co8 1 0.25000000 0.03960172 0.42883204 1.0
Co Co9 1 0.75000000 0.53598758 0.06900892 1.0
Co Co10 1 0.75000000 0.96451302 0.56135252 1.0
P P11 1 0.25000000 0.42755783 0.11383661 1.0
P P12 1 0.25000000 0.07754894 0.60876384 1.0
P P13 1 0.75000000 0.56760423 0.88751720 1.0
P P14 1 0.75000000 0.92794825 0.38399828 1.0
P P15 1 0.25000000 0.26795852 0.86908505 1.0
P P16 1 0.25000000 0.23279255 0.36881378 1.0
P P17 1 0.75000000 0.72936336 0.13090469 1.0
P P18 1 0.75000000 0.76981288 0.63150231 1.0
P P19 1 0.25000000 0.60003899 0.38497309 1.0
P P20 1 0.25000000 0.89941676 0.89115808 1.0
P P21 1 0.75000000 0.40151379 0.61470341 1.0
P P22 1 0.75000000 0.09974946 0.11486928 1.0
Ru Ru23 1 0.25000000 0.70707413 0.99365139 1.0
Ru Ru24 1 0.25000000 0.79243598 0.48431229 1.0
Ru Ru25 1 0.75000000 0.29110927 0.01125496 1.0
Ru Ru26 1 0.75000000 0.21082263 0.50812552 1.0
Ru Ru27 1 0.25000000 0.40789259 0.48167446 1.0
Ru Ru28 1 0.25000000 0.09432003 0.98415115 1.0
Ru Ru29 1 0.75000000 0.59519061 0.51852584 1.0
Ru Ru30 1 0.75000000 0.90534274 0.01984640 1.0
Ru Ru31 1 0.25000000 0.22781418 0.18057238 1.0
Ru Ru32 1 0.25000000 0.27519867 0.67934694 1.0
Ru Ru33 1 0.75000000 0.76641956 0.82432829 1.0
Ru Ru34 1 0.75000000 0.72641379 0.31886997 1.0
Ru Ru35 1 0.25000000 0.88906445 0.69980172 1.0
