Zr3Mn8NiP6
High-Entropy Materials HEAMP-ID: mp-3292869 · Space group: Pmmn (#59)
Basic Information
Formula
Zr3Mn8NiP6
MP-ID
mp-3292869
Elements
4
Sites
36
Density
6.6587
g/cm³
Volume
477.67
ų
Cell a
3.5842
Å
Cell b
10.6759
Å
Cell c
12.4835
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
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 |
|---|---|---|---|
| 10.90 | 8.1135 | 1.4 | (0,1,1) |
| 28.60 | 3.1209 | 3.2 | (0,0,4) |
| 28.72 | 3.1082 | 1.6 | (1,0,2) |
| 28.88 | 3.0915 | 6.0 | (0,3,2) |
| 29.83 | 2.9955 | 1.7 | (0,1,4) |
| 30.89 | 2.8945 | 3.9 | (1,2,1) |
| 33.12 | 2.7045 | 6.7 | (0,3,3) |
| 33.58 | 2.6690 | 1.0 | (0,4,0) |
| 34.07 | 2.6319 | 3.1 | (1,1,3) |
| 34.36 | 2.6100 | 2.4 | (0,4,1) |
| 35.55 | 2.5253 | 1.7 | (1,3,0) |
| 35.97 | 2.4967 | 3.2 | (0,0,5) |
| 36.29 | 2.4752 | 4.7 | (1,3,1) |
| 36.62 | 2.4540 | 3.9 | (0,4,2) |
| 36.98 | 2.4311 | 3.8 | (0,1,5) |
| 37.15 | 2.4204 | 5.2 | (1,2,3) |
| 38.24 | 2.3537 | 44.2 | (1,0,4) |
| 38.36 | 2.3464 | 5.9 | (0,3,4) |
| 38.45 | 2.3410 | 100.0 | (1,3,2) |
| 39.19 | 2.2985 | 6.1 | (1,1,4) |
| 39.86 | 2.2615 | 6.6 | (0,2,5) |
| 40.14 | 2.2466 | 2.3 | (0,4,3) |
| 41.84 | 2.1589 | 9.2 | (1,3,3) |
| 42.86 | 2.1099 | 2.9 | (1,4,1) |
Energy Properties
Formation Energy/atom
-0.93025
eV/atom
Energy/atom
-14.91415
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9142
eV/atom
Volume/atom
13.27
ų
c/a Ratio
3.4829
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
35.6299
μB
Mag. Ordering
FiM
Mag. Sites
18
Magnetization/Volume
0.074590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1858
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8589
J/mol·K
Ω Parameter
0.2744
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.168%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3363
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.245
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8554
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292869
Reference Citation
The crystal structure and related material properties of Zr3Mn8NiP6 were obtained from the Materials Project database (MP-ID: mp-3292869, 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_Zr3Mn8NiP6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58418382
_cell_length_b 10.67586955
_cell_length_c 12.48345036
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Mn8NiP6
_chemical_formula_sum 'Zr6 Mn16 Ni2 P12'
_cell_volume 477.67022676
_cell_formula_units_Z 2
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 0.75198017 0.00000000 0.46588962 1.0
Zr Zr1 1 0.25198017 0.50000000 0.53411038 1.0
Zr Zr2 1 0.25184106 0.67586656 0.79525664 1.0
Zr Zr3 1 0.25184106 0.32413344 0.79525664 1.0
Zr Zr4 1 0.75184106 0.82413344 0.20474336 1.0
Zr Zr5 1 0.75184106 0.17586656 0.20474336 1.0
Mn Mn6 1 0.75123289 0.00000000 0.00682847 1.0
Mn Mn7 1 0.25123289 0.50000000 0.99317153 1.0
Mn Mn8 1 0.25162840 0.20518174 0.56238553 1.0
Mn Mn9 1 0.25162840 0.79481826 0.56238553 1.0
Mn Mn10 1 0.75162840 0.29481826 0.43761447 1.0
Mn Mn11 1 0.75162840 0.70518174 0.43761447 1.0
Mn Mn12 1 0.25205347 0.62487996 0.30597414 1.0
Mn Mn13 1 0.25205347 0.37512004 0.30597414 1.0
Mn Mn14 1 0.75205347 0.87512004 0.69402586 1.0
Mn Mn15 1 0.75205347 0.12487996 0.69402586 1.0
Mn Mn16 1 0.25137635 0.16785701 0.00329801 1.0
Mn Mn17 1 0.25137635 0.83214299 0.00329801 1.0
Mn Mn18 1 0.75137635 0.33214299 0.99670199 1.0
Mn Mn19 1 0.75137635 0.66785701 0.99670199 1.0
Mn Mn20 1 0.25225699 0.00000000 0.82815338 1.0
Mn Mn21 1 0.75225699 0.50000000 0.17184662 1.0
Ni Ni22 1 0.25306968 0.00000000 0.29377677 1.0
Ni Ni23 1 0.75306968 0.50000000 0.70622323 1.0
P P24 1 0.25178840 0.17473516 0.37820755 1.0
P P25 1 0.25178840 0.82526484 0.37820755 1.0
P P26 1 0.75178840 0.32526484 0.62179245 1.0
P P27 1 0.75178840 0.67473516 0.62179245 1.0
P P28 1 0.25151091 0.00000000 0.12270409 1.0
P P29 1 0.75151091 0.50000000 0.87729591 1.0
P P30 1 0.25167013 0.65917459 0.11940367 1.0
P P31 1 0.25167013 0.34082541 0.11940367 1.0
P P32 1 0.75167013 0.84082541 0.88059633 1.0
P P33 1 0.75167013 0.15917459 0.88059633 1.0
P P34 1 0.25203673 0.00000000 0.63158265 1.0
P P35 1 0.75203673 0.50000000 0.36841735 1.0
