Fe5Ni7S16
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-675307 · Space group: P1 (#1)
Basic Information
Formula
Fe5Ni7S16
MP-ID
mp-675307
Elements
3
Sites
56
Density
4.7435
g/cm³
Volume
842.34
ų
Cell a
6.6470
Å
Cell b
6.7152
Å
Cell c
21.9632
Å
α Angle
82.05
°
β Angle
81.66
°
γ Angle
60.58
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 16.04 | 5.5242 | 16.3 | (0,1,-1) |
| 16.26 | 5.4529 | 18.1 | (1,0,-1) |
| 16.36 | 5.4169 | 19.0 | (1,1,2) |
| 16.37 | 5.4163 | 19.3 | (0,0,4) |
| 26.45 | 3.3696 | 30.1 | (1,-1,0) |
| 26.55 | 3.3569 | 32.4 | (1,2,1) |
| 26.57 | 3.3552 | 31.1 | (0,1,-5) |
| 26.82 | 3.3245 | 33.2 | (1,0,-5) |
| 26.83 | 3.3234 | 34.4 | (2,1,1) |
| 26.99 | 3.3040 | 35.3 | (1,1,6) |
| 31.14 | 2.8722 | 54.1 | (0,2,2) |
| 31.16 | 2.8705 | 50.8 | (1,2,-3) |
| 31.16 | 2.8704 | 55.9 | (1,-1,4) |
| 31.37 | 2.8519 | 57.7 | (1,-1,-4) |
| 31.38 | 2.8503 | 55.2 | (2,0,2) |
| 31.44 | 2.8452 | 56.8 | (2,2,0) |
| 31.44 | 2.8450 | 58.7 | (1,1,-6) |
| 31.50 | 2.8404 | 47.6 | (2,1,-3) |
| 31.54 | 2.8364 | 53.8 | (1,2,5) |
| 31.56 | 2.8346 | 54.1 | (1,0,7) |
| 31.66 | 2.8265 | 48.8 | (0,1,7) |
| 31.67 | 2.8250 | 48.9 | (2,1,5) |
| 38.06 | 2.3642 | 100.0 | (2,2,-4) |
| 38.13 | 2.3601 | 99.5 | (0,2,6) |
Energy Properties
Formation Energy/atom
-0.69972
eV/atom
Energy/atom
-6.02148
eV/atom
Energy above Hull
0.1197
eV/atom
Uncorrected Energy
-5.7341
eV/atom
Volume/atom
15.04
ų
c/a Ratio
3.3043
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.2910
μB
Mag. Ordering
FiM
Mag. Sites
14
Magnetization/Volume
0.009840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9740
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0978
J/mol·K
Ω Parameter
0.2661
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.634%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3490
smaller = more stable mixing
VEC
7.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.745
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8866
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.443
Family
S-rich Multi-Component
Matrix Element
S · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-675307
Reference Citation
The crystal structure and related material properties of Fe5Ni7S16 were obtained from the Materials Project database (MP-ID: mp-675307, 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_Fe5Ni7S16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64695000
_cell_length_b 6.71521941
_cell_length_c 21.96322665
_cell_angle_alpha 82.05088265
_cell_angle_beta 81.66442104
_cell_angle_gamma 60.58007235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5Ni7S16
_chemical_formula_sum 'Fe10 Ni14 S32'
_cell_volume 842.33811086
_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
Fe Fe0 1 0.84338800 0.84660900 0.96741700 1.0
Fe Fe1 1 0.37489700 0.37484100 0.87465900 1.0
Fe Fe2 1 0.25161600 0.24691600 0.74719900 1.0
Fe Fe3 1 0.12570000 0.12530400 0.62554000 1.0
Fe Fe4 1 0.99804900 0.00108800 0.50147300 1.0
Fe Fe5 1 0.62395200 0.12529400 0.62527600 1.0
Fe Fe6 1 0.87464500 0.87495500 0.37476600 1.0
Fe Fe7 1 0.75250400 0.74924300 0.24861400 1.0
Fe Fe8 1 0.63013400 0.62584400 0.12627900 1.0
Fe Fe9 1 0.11765800 0.62592600 0.12633700 1.0
Ni Ni10 1 0.50072700 0.49975900 0.00012100 1.0
Ni Ni11 1 0.59500300 0.59385100 0.71932300 1.0
Ni Ni12 1 0.87536500 0.37492500 0.87501100 1.0
Ni Ni13 1 0.34248500 0.34739500 0.46774900 1.0
Ni Ni14 1 0.37492400 0.87569600 0.87479800 1.0
Ni Ni15 1 0.90748800 0.90269600 0.78211900 1.0
Ni Ni16 1 0.09543500 0.09379000 0.21939900 1.0
Ni Ni17 1 0.12488200 0.62509600 0.62496700 1.0
Ni Ni18 1 0.65500300 0.65556200 0.53084300 1.0
Ni Ni19 1 0.37487400 0.87513000 0.37498300 1.0
Ni Ni20 1 0.87508900 0.37482600 0.37500900 1.0
Ni Ni21 1 0.40754600 0.40309600 0.28202800 1.0
Ni Ni22 1 0.62433500 0.12651200 0.12491100 1.0
Ni Ni23 1 0.15584300 0.15340300 0.03162800 1.0
S S24 1 0.68188900 0.68283900 0.93657000 1.0
S S25 1 0.55808700 0.55788400 0.81940000 1.0
S S26 1 0.20059800 0.67619900 0.93532800 1.0
S S27 1 0.67576200 0.20091300 0.93543500 1.0
S S28 1 0.43019600 0.42539200 0.68577700 1.0
S S29 1 0.07906400 0.53651500 0.81339200 1.0
S S30 1 0.53793000 0.07839200 0.81344800 1.0
S S31 1 0.31167200 0.30725500 0.56835900 1.0
S S32 1 0.19186800 0.19105000 0.93084800 1.0
S S33 1 0.95842700 0.42667000 0.68560200 1.0
S S34 1 0.43165100 0.95321500 0.68536200 1.0
S S35 1 0.07465100 0.07428300 0.81274200 1.0
S S36 1 0.17541100 0.17581600 0.43673000 1.0
S S37 1 0.81992600 0.29411900 0.56472800 1.0
S S38 1 0.29005300 0.82488500 0.56436100 1.0
S S39 1 0.93812000 0.94303800 0.68162000 1.0
S S40 1 0.05783300 0.05780400 0.31894100 1.0
S S41 1 0.71042600 0.17348500 0.43604600 1.0
S S42 1 0.17268400 0.71174000 0.43622900 1.0
S S43 1 0.81967400 0.82535800 0.56410300 1.0
S S44 1 0.92880200 0.92686600 0.18580300 1.0
S S45 1 0.57616600 0.03968500 0.31384400 1.0
S S46 1 0.04058600 0.57554000 0.31399400 1.0
S S47 1 0.45984000 0.92704200 0.18557800 1.0
S S48 1 0.69214000 0.69194200 0.43108900 1.0
S S49 1 0.81302100 0.80714300 0.06610000 1.0
S S50 1 0.93090700 0.45360700 0.18625500 1.0
S S51 1 0.57448500 0.57403600 0.31329500 1.0
S S52 1 0.32161900 0.78991700 0.06628200 1.0
S S53 1 0.79124500 0.32594800 0.06567600 1.0
S S54 1 0.43655300 0.44694900 0.18136600 1.0
S S55 1 0.31717400 0.32671700 0.06524500 1.0
