Basic Information
Formula
SmFeC2
MP-ID
mp-999178
Elements
3
Sites
4
Density
7.3667
g/cm³
Volume
51.90
ų
Cell a
3.7834
Å
Cell b
3.7752
Å
Cell c
3.7752
Å
α Angle
105.76
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 23.51 | 3.7834 | 13.3 | (1,0,0) |
| 24.50 | 3.6334 | 28.7 | (0,1,0) |
| 24.50 | 3.6334 | 28.7 | (0,0,1) |
| 29.68 | 3.0102 | 42.9 | (0,1,-1) |
| 34.22 | 2.6206 | 100.0 | (1,1,0) |
| 34.22 | 2.6206 | 100.0 | (1,0,1) |
| 38.21 | 2.3556 | 44.1 | (1,1,-1) |
| 39.55 | 2.2784 | 33.3 | (0,1,1) |
| 46.53 | 1.9518 | 10.1 | (1,1,1) |
| 48.10 | 1.8917 | 23.8 | (2,0,0) |
| 49.64 | 1.8366 | 14.6 | (0,2,-1) |
| 49.64 | 1.8366 | 14.6 | (0,1,-2) |
| 50.22 | 1.8167 | 13.7 | (0,2,0) |
| 50.22 | 1.8167 | 13.7 | (0,0,2) |
| 54.70 | 1.6779 | 7.0 | (2,1,0) |
| 54.70 | 1.6779 | 7.0 | (2,0,1) |
| 55.63 | 1.6522 | 11.9 | (1,2,-1) |
| 55.63 | 1.6522 | 11.9 | (1,1,-2) |
| 56.16 | 1.6377 | 11.4 | (1,2,0) |
| 56.16 | 1.6377 | 11.4 | (1,0,2) |
| 57.54 | 1.6017 | 14.0 | (2,1,-1) |
| 61.62 | 1.5051 | 3.4 | (0,2,-2) |
| 63.13 | 1.4728 | 2.9 | (0,2,1) |
| 63.13 | 1.4728 | 2.9 | (0,1,2) |
Energy Properties
Formation Energy/atom
-0.20616
eV/atom
Energy/atom
-8.11880
eV/atom
Energy above Hull
0.0100
eV/atom
Uncorrected Energy
-16.2428
eV/atom
Volume/atom
12.97
ų
c/a Ratio
0.9979
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8158
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.034990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.422
Family
Interstitial Alloy
Matrix Element
C · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999178
Reference Citation
The crystal structure and related material properties of SmFeC2 were obtained from the Materials Project database (MP-ID: mp-999178, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_SmFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78334524
_cell_length_b 3.77522220
_cell_length_c 3.77521444
_cell_angle_alpha 105.75523241
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFeC2
_chemical_formula_sum 'Sm1 Fe1 C2'
_cell_volume 51.89547245
_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 -0.00000000 0.99166924 0.00833176 1.0
Fe Fe1 1 0.50000000 0.39187833 0.60811867 1.0
C C2 1 0.50000000 0.85471485 0.45326642 1.0
C C3 1 0.50000000 0.54673558 0.14528415 1.0
