Basic Information
Formula
Pr2Fe17C3
MP-ID
mp-978091
Elements
3
Sites
22
Density
7.5603
g/cm³
Volume
278.33
ų
Cell a
6.5621
Å
Cell b
6.5621
Å
Cell c
6.5621
Å
α Angle
84.08
°
β Angle
84.08
°
γ Angle
84.08
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.38 | 4.8264 | 1.3 | (1,1,0) |
| 20.21 | 4.3941 | 1.8 | (1,0,-1) |
| 21.35 | 4.1614 | 3.0 | (1,1,1) |
| 24.45 | 3.6400 | 4.2 | (1,1,-1) |
| 27.45 | 3.2492 | 1.0 | (2,0,0) |
| 29.56 | 3.0214 | 36.4 | (2,1,0) |
| 30.97 | 2.8876 | 7.7 | (2,1,1) |
| 30.97 | 2.8876 | 3.9 | (1,1,2) |
| 31.93 | 2.8031 | 13.4 | (2,0,-1) |
| 34.33 | 2.6125 | 5.3 | (2,1,-1) |
| 35.38 | 2.5369 | 39.0 | (2,-1,-1) |
| 37.26 | 2.4132 | 30.4 | (2,2,0) |
| 41.08 | 2.1970 | 25.5 | (2,-2,0) |
| 41.08 | 2.1970 | 50.9 | (2,0,-2) |
| 41.70 | 2.1661 | 100.0 | (3,0,0) |
| 42.75 | 2.1152 | 19.6 | (3,1,0) |
| 43.34 | 2.0876 | 8.8 | (3,1,1) |
| 43.34 | 2.0876 | 4.4 | (1,1,3) |
| 43.49 | 2.0807 | 33.1 | (2,2,2) |
| 46.76 | 1.9429 | 20.2 | (3,1,-1) |
| 48.27 | 1.8856 | 6.6 | (3,2,0) |
| 48.39 | 1.8810 | 4.4 | (3,-1,-1) |
| 48.40 | 1.8805 | 4.0 | (3,2,1) |
| 50.12 | 1.8200 | 5.2 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.01273
eV/atom
Energy/atom
-8.25247
eV/atom
Energy above Hull
0.0176
eV/atom
Uncorrected Energy
-8.2525
eV/atom
Volume/atom
12.65
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
35.1568
μB
Mag. Ordering
FiM
Mag. Sites
19
Magnetization/Volume
0.126310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.773
Element Family
3d-TM
Solute Fraction
0.227
Interstitial Fraction
0.136
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.7277
J/mol·K
Ω Parameter
0.5519
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.324%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3377
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.074
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6271
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978091
Reference Citation
The crystal structure and related material properties of Pr2Fe17C3 were obtained from the Materials Project database (MP-ID: mp-978091, 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_Pr2Fe17C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56205910
_cell_length_b 6.56205910
_cell_length_c 6.56205875
_cell_angle_alpha 84.07505889
_cell_angle_beta 84.07505889
_cell_angle_gamma 84.07506249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Fe17C3
_chemical_formula_sum 'Pr2 Fe17 C3'
_cell_volume 278.32901480
_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
Pr Pr0 1 0.65501700 0.65501700 0.65501700 1.0
Pr Pr1 1 0.34498300 0.34498300 0.34498300 1.0
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.71577400 0.28422600 0.00000000 1.0
Fe Fe6 1 0.00000000 0.71577400 0.28422600 1.0
Fe Fe7 1 0.28422600 0.00000000 0.71577400 1.0
Fe Fe8 1 0.00000000 0.28422600 0.71577400 1.0
Fe Fe9 1 0.71577400 0.00000000 0.28422600 1.0
Fe Fe10 1 0.28422600 0.71577400 0.00000000 1.0
Fe Fe11 1 0.34095300 0.34095300 0.85871800 1.0
Fe Fe12 1 0.85871800 0.34095300 0.34095300 1.0
Fe Fe13 1 0.34095300 0.85871800 0.34095300 1.0
Fe Fe14 1 0.65904700 0.65904700 0.14128200 1.0
Fe Fe15 1 0.14128200 0.65904700 0.65904700 1.0
Fe Fe16 1 0.65904700 0.14128200 0.65904700 1.0
Fe Fe17 1 0.90545200 0.90545200 0.90545200 1.0
Fe Fe18 1 0.09454800 0.09454800 0.09454800 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
C C20 1 0.00000000 0.50000000 0.50000000 1.0
C C21 1 0.50000000 0.00000000 0.50000000 1.0
