Pr6Fe13Si
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-9537 · Space group: I4/mcm (#140)
Basic Information
Formula
Pr6Fe13Si
MP-ID
mp-9537
Elements
3
Sites
40
Density
7.0790
g/cm³
Volume
750.41
ų
Cell a
12.9221
Å
Cell b
12.9221
Å
Cell c
12.9221
Å
α Angle
143.74
°
β Angle
143.74
°
γ Angle
52.21
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 7.62 | 11.6037 | 65.8 | (1,1,-1) |
| 15.27 | 5.8019 | 1.3 | (2,2,-2) |
| 17.37 | 5.1062 | 1.6 | (1,1,0) |
| 21.89 | 4.0611 | 13.0 | (2,2,-1) |
| 22.99 | 3.8679 | 2.0 | (3,3,-3) |
| 23.41 | 3.7993 | 15.7 | (2,0,0) |
| 25.06 | 3.5540 | 14.7 | (1,0,1) |
| 26.98 | 3.3048 | 22.5 | (3,1,-1) |
| 27.35 | 3.2612 | 87.2 | (2,1,0) |
| 27.90 | 3.1982 | 6.6 | (3,3,-2) |
| 30.82 | 2.9009 | 4.9 | (4,4,-4) |
| 31.46 | 2.8432 | 28.5 | (0,0,2) |
| 31.47 | 2.8429 | 100.0 | (3,2,-1) |
| 32.11 | 2.7875 | 19.7 | (4,2,-2) |
| 32.42 | 2.7615 | 1.6 | (1,1,1) |
| 34.72 | 2.5841 | 31.6 | (4,4,-3) |
| 35.15 | 2.5531 | 17.5 | (2,2,0) |
| 35.29 | 2.5430 | 83.5 | (1,-1,2) |
| 36.16 | 2.4841 | 13.0 | (2,0,1) |
| 36.87 | 2.4376 | 32.4 | (4,3,-2) |
| 38.26 | 2.3526 | 71.4 | (5,3,-3) |
| 38.66 | 2.3291 | 48.4 | (3,1,0) |
| 38.80 | 2.3207 | 34.0 | (5,5,-5) |
| 39.33 | 2.2909 | 7.9 | (3,3,-1) |
Energy Properties
Formation Energy/atom
-0.04452
eV/atom
Energy/atom
-7.25994
eV/atom
Energy above Hull
0.0348
eV/atom
Uncorrected Energy
-7.2635
eV/atom
Volume/atom
18.76
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
53.5961
μB
Mag. Ordering
FiM
Mag. Sites
38
Magnetization/Volume
0.071420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.650
Element Family
3d-TM
Solute Fraction
0.350
Interstitial Fraction
0.050
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7910
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.5763
J/mol·K
Ω Parameter
2.3471
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.128%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3234
smaller = more stable mixing
VEC
6.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.550
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7200
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.718
Family
Fe-rich Alloy
Matrix Element
Fe · 0.650
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9537
Reference Citation
The crystal structure and related material properties of Pr6Fe13Si were obtained from the Materials Project database (MP-ID: mp-9537, 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_Pr6Fe13Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.92209999
_cell_length_b 12.92209999
_cell_length_c 12.92209999
_cell_angle_alpha 143.74130191
_cell_angle_beta 143.74130191
_cell_angle_gamma 52.21431231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr6Fe13Si
_chemical_formula_sum 'Pr12 Fe26 Si2'
_cell_volume 750.41076627
_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
Pr Pr0 1 0.02243100 0.85548200 0.50000000 1.0
Pr Pr1 1 0.97756900 0.14451800 0.50000000 1.0
Pr Pr2 1 0.64451800 0.47756900 0.50000000 1.0
Pr Pr3 1 0.47756900 0.97756900 0.83305100 1.0
Pr Pr4 1 0.14451800 0.64451800 0.16694900 1.0
Pr Pr5 1 0.85548200 0.35548200 0.83305100 1.0
Pr Pr6 1 0.52243100 0.02243100 0.16694900 1.0
Pr Pr7 1 0.35548200 0.52243100 0.50000000 1.0
Pr Pr8 1 0.60883300 0.60883300 0.00000000 1.0
Pr Pr9 1 0.89116700 0.89116700 0.00000000 1.0
Pr Pr10 1 0.39116700 0.39116700 0.00000000 1.0
Pr Pr11 1 0.10883300 0.10883300 0.00000000 1.0
Fe Fe12 1 0.70739100 0.98159600 0.50000000 1.0
Fe Fe13 1 0.29260900 0.01840400 0.50000000 1.0
Fe Fe14 1 0.51840400 0.79260900 0.50000000 1.0
Fe Fe15 1 0.79260900 0.29260900 0.27420500 1.0
Fe Fe16 1 0.01840400 0.51840400 0.72579500 1.0
Fe Fe17 1 0.98159600 0.48159600 0.27420500 1.0
Fe Fe18 1 0.20739100 0.70739100 0.72579500 1.0
Fe Fe19 1 0.48159600 0.20739100 0.50000000 1.0
Fe Fe20 1 0.88054300 0.73798400 0.50000000 1.0
Fe Fe21 1 0.11945700 0.26201600 0.50000000 1.0
Fe Fe22 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe23 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe24 1 0.06617900 0.79107200 0.85725100 1.0
Fe Fe25 1 0.79107200 0.93382100 0.72489400 1.0
Fe Fe26 1 0.20892800 0.06617900 0.27510600 1.0
Fe Fe27 1 0.43382100 0.29107200 0.72489400 1.0
Fe Fe28 1 0.56617900 0.70892800 0.27510600 1.0
Fe Fe29 1 0.29107200 0.56617900 0.85725100 1.0
Fe Fe30 1 0.70892800 0.43382100 0.14274900 1.0
Fe Fe31 1 0.93382100 0.20892800 0.14274900 1.0
Fe Fe32 1 0.23798400 0.38054300 0.50000000 1.0
Fe Fe33 1 0.38054300 0.88054300 0.14255900 1.0
Fe Fe34 1 0.73798400 0.23798400 0.85744100 1.0
Fe Fe35 1 0.26201600 0.76201600 0.14255900 1.0
Fe Fe36 1 0.61945700 0.11945700 0.85744100 1.0
Fe Fe37 1 0.76201600 0.61945700 0.50000000 1.0
Si Si38 1 0.75000000 0.75000000 0.00000000 1.0
Si Si39 1 0.25000000 0.25000000 0.00000000 1.0
