Basic Information
Formula
Sm2Fe17C3
MP-ID
mp-972662
Elements
3
Sites
22
Density
7.8219
g/cm³
Volume
273.03
ų
Cell a
6.5258
Å
Cell b
6.5258
Å
Cell c
6.5258
Å
α Angle
83.58
°
β Angle
83.58
°
γ Angle
83.58
°
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 |
|---|---|---|---|
| 18.44 | 4.8106 | 2.5 | (1,1,0) |
| 20.42 | 4.3486 | 3.8 | (1,0,-1) |
| 21.32 | 4.1679 | 5.0 | (1,1,1) |
| 24.69 | 3.6060 | 6.0 | (1,1,-1) |
| 27.65 | 3.2259 | 2.6 | (2,0,0) |
| 29.69 | 3.0090 | 35.2 | (2,0,1) |
| 29.69 | 3.0090 | 17.6 | (2,1,0) |
| 30.97 | 2.8872 | 15.0 | (2,1,1) |
| 32.25 | 2.7758 | 17.3 | (2,0,-1) |
| 34.62 | 2.5909 | 8.9 | (2,1,-1) |
| 35.76 | 2.5107 | 52.1 | (2,-1,-1) |
| 37.39 | 2.4053 | 40.2 | (2,2,0) |
| 41.53 | 2.1743 | 100.0 | (2,0,-2) |
| 42.01 | 2.1506 | 65.3 | (2,-1,2) |
| 42.01 | 2.1506 | 66.7 | (3,0,0) |
| 42.97 | 2.1048 | 26.3 | (3,1,0) |
| 43.42 | 2.0840 | 44.7 | (2,2,2) |
| 43.44 | 2.0833 | 19.2 | (3,1,1) |
| 47.14 | 1.9278 | 23.3 | (3,1,-1) |
| 48.44 | 1.8793 | 3.9 | (3,2,1) |
| 48.45 | 1.8788 | 6.2 | (3,0,2) |
| 48.45 | 1.8788 | 3.1 | (3,2,0) |
| 48.92 | 1.8620 | 5.4 | (3,-1,-1) |
| 50.63 | 1.8030 | 4.1 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.17017
eV/atom
Energy/atom
-8.06258
eV/atom
Energy above Hull
0.2452
eV/atom
Uncorrected Energy
-8.0626
eV/atom
Volume/atom
12.41
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
0.4472
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.001640
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
0.5553
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.324%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3299
smaller = more stable mixing
VEC
7.273
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-972662
Reference Citation
The crystal structure and related material properties of Sm2Fe17C3 were obtained from the Materials Project database (MP-ID: mp-972662, 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_Sm2Fe17C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52577303
_cell_length_b 6.52577303
_cell_length_c 6.52577330
_cell_angle_alpha 83.57628514
_cell_angle_beta 83.57628514
_cell_angle_gamma 83.57629117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Fe17C3
_chemical_formula_sum 'Sm2 Fe17 C3'
_cell_volume 273.03332665
_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
Sm Sm0 1 0.65655800 0.65655800 0.65655800 1.0
Sm Sm1 1 0.34344200 0.34344200 0.34344200 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 0.71612000 0.28388000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.71612000 0.28388000 1.0
Fe Fe7 1 0.28388000 0.00000000 0.71612000 1.0
Fe Fe8 1 0.00000000 0.28388000 0.71612000 1.0
Fe Fe9 1 0.71612000 0.00000000 0.28388000 1.0
Fe Fe10 1 0.28388000 0.71612000 0.00000000 1.0
Fe Fe11 1 0.34244600 0.34244600 0.85697600 1.0
Fe Fe12 1 0.85697600 0.34244600 0.34244600 1.0
Fe Fe13 1 0.34244600 0.85697600 0.34244600 1.0
Fe Fe14 1 0.65755400 0.65755400 0.14302400 1.0
Fe Fe15 1 0.14302400 0.65755400 0.65755400 1.0
Fe Fe16 1 0.65755400 0.14302400 0.65755400 1.0
Fe Fe17 1 0.90506300 0.90506300 0.90506300 1.0
Fe Fe18 1 0.09493700 0.09493700 0.09493700 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
