ZrCoP3Ru4
高熵材料 HEAMP-ID: mp-3294918 · Space group: Pnma (#62)
Basic Information
Formula
ZrCoP3Ru4
MP-ID
mp-3294918
Elements
4
Sites
36
Density
8.9089
g/cm³
Volume
482.65
ų
Cell a
3.7939
Å
Cell b
10.4976
Å
Cell c
12.1188
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 |
|---|---|---|---|
| 14.62 | 6.0594 | 1.4 | (0,0,2) |
| 16.89 | 5.2488 | 1.3 | (0,2,0) |
| 18.42 | 4.8165 | 4.1 | (0,2,1) |
| 27.74 | 3.2156 | 4.0 | (1,0,2) |
| 29.48 | 3.0302 | 13.3 | (0,3,2) |
| 29.48 | 3.0297 | 6.7 | (0,0,4) |
| 29.98 | 2.9803 | 9.4 | (1,2,1) |
| 32.66 | 2.7419 | 1.4 | (1,2,2) |
| 34.88 | 2.5722 | 3.1 | (1,3,0) |
| 34.98 | 2.5649 | 2.6 | (0,4,1) |
| 36.73 | 2.4466 | 8.3 | (1,2,3) |
| 37.34 | 2.4082 | 1.1 | (0,4,2) |
| 38.00 | 2.3677 | 100.0 | (1,3,2) |
| 38.01 | 2.3674 | 50.2 | (1,0,4) |
| 38.11 | 2.3616 | 2.2 | (0,1,5) |
| 39.00 | 2.3094 | 10.0 | (1,1,4) |
| 39.34 | 2.2905 | 7.9 | (0,3,4) |
| 41.01 | 2.2007 | 1.1 | (0,4,3) |
| 41.02 | 2.2005 | 1.5 | (0,2,5) |
| 42.55 | 2.1249 | 6.3 | (1,4,1) |
| 43.76 | 2.0687 | 8.2 | (0,5,1) |
| 44.88 | 2.0198 | 5.1 | (0,0,6) |
| 45.53 | 1.9925 | 1.4 | (0,3,5) |
| 45.74 | 1.9837 | 1.3 | (0,4,4) |
Energy Properties
Formation Energy/atom
-0.82458
eV/atom
Energy/atom
-19.12329
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1233
eV/atom
Volume/atom
13.41
ų
c/a Ratio
3.1943
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7523
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.003630
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
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
1.6612
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.082%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2777
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.320
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294918
Reference Citation
The crystal structure and related material properties of ZrCoP3Ru4 were obtained from the Materials Project database (MP-ID: mp-3294918, 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_ZrCoP3Ru4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79385932
_cell_length_b 10.49758645
_cell_length_c 12.11876639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoP3Ru4
_chemical_formula_sum 'Zr4 Co4 P12 Ru16'
_cell_volume 482.64642824
_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 0.58420106 0.70564730 1.0
Zr Zr1 1 0.25000000 0.91579894 0.20564730 1.0
Zr Zr2 1 0.75000000 0.41579894 0.29435270 1.0
Zr Zr3 1 0.75000000 0.08420106 0.79435270 1.0
Co Co4 1 0.25000000 0.46258238 0.93689970 1.0
Co Co5 1 0.25000000 0.03741762 0.43689970 1.0
Co Co6 1 0.75000000 0.53741762 0.06310030 1.0
Co Co7 1 0.75000000 0.96258238 0.56310030 1.0
P P8 1 0.25000000 0.42410604 0.11050363 1.0
P P9 1 0.25000000 0.07589396 0.61050363 1.0
P P10 1 0.75000000 0.57589396 0.88949637 1.0
P P11 1 0.75000000 0.92410604 0.38949637 1.0
P P12 1 0.25000000 0.26928882 0.86816421 1.0
P P13 1 0.25000000 0.23071118 0.36816421 1.0
P P14 1 0.75000000 0.73071118 0.13183579 1.0
P P15 1 0.75000000 0.76928882 0.63183579 1.0
P P16 1 0.25000000 0.59854524 0.39068922 1.0
P P17 1 0.25000000 0.90145476 0.89068922 1.0
P P18 1 0.75000000 0.40145476 0.60931078 1.0
P P19 1 0.75000000 0.09854524 0.10931078 1.0
Ru Ru20 1 0.25000000 0.70962625 0.98776630 1.0
Ru Ru21 1 0.25000000 0.79037375 0.48776630 1.0
Ru Ru22 1 0.75000000 0.29037375 0.01223370 1.0
Ru Ru23 1 0.75000000 0.20962625 0.51223370 1.0
Ru Ru24 1 0.25000000 0.40501278 0.48233066 1.0
Ru Ru25 1 0.25000000 0.09498722 0.98233066 1.0
Ru Ru26 1 0.75000000 0.59498722 0.51766934 1.0
Ru Ru27 1 0.75000000 0.90501278 0.01766934 1.0
Ru Ru28 1 0.25000000 0.22964273 0.17782699 1.0
Ru Ru29 1 0.25000000 0.27035727 0.67782699 1.0
Ru Ru30 1 0.75000000 0.77035727 0.82217301 1.0
Ru Ru31 1 0.75000000 0.72964273 0.32217301 1.0
Ru Ru32 1 0.25000000 0.88995504 0.70061310 1.0
Ru Ru33 1 0.25000000 0.61004496 0.20061310 1.0
Ru Ru34 1 0.75000000 0.11004496 0.29938690 1.0
Ru Ru35 1 0.75000000 0.38995504 0.79938690 1.0
