Basic Information
Formula
Sc3FeC4
MP-ID
mp-3155
Elements
3
Sites
8
Density
4.4080
g/cm³
Volume
89.94
ų
Cell a
3.4430
Å
Cell b
4.3860
Å
Cell c
6.5763
Å
α Angle
109.48
°
β Angle
105.18
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 14.87 | 5.9561 | 55.6 | (0,0,1) |
| 21.59 | 4.1159 | 13.2 | (0,1,-1) |
| 21.59 | 4.1159 | 13.2 | (0,1,0) |
| 26.96 | 3.3076 | 2.9 | (1,0,-1) |
| 30.01 | 2.9780 | 23.2 | (0,0,2) |
| 30.36 | 2.9436 | 16.5 | (0,1,-2) |
| 30.37 | 2.9436 | 16.5 | (0,1,1) |
| 34.48 | 2.6013 | 18.8 | (1,0,-2) |
| 34.48 | 2.6013 | 18.8 | (1,0,1) |
| 36.44 | 2.4654 | 100.0 | (1,1,-2) |
| 36.44 | 2.4654 | 100.0 | (1,-1,1) |
| 36.44 | 2.4653 | 100.0 | (1,-1,-1) |
| 36.44 | 2.4653 | 100.0 | (1,1,0) |
| 41.16 | 2.1930 | 74.0 | (0,2,-1) |
| 43.21 | 2.0935 | 27.0 | (0,1,-3) |
| 43.21 | 2.0935 | 27.0 | (0,1,2) |
| 44.00 | 2.0580 | 3.2 | (0,2,-2) |
| 44.00 | 2.0579 | 3.2 | (0,2,0) |
| 45.26 | 2.0036 | 26.9 | (1,1,-3) |
| 45.26 | 2.0036 | 26.9 | (1,-1,2) |
| 45.26 | 2.0036 | 26.9 | (1,-1,-2) |
| 45.26 | 2.0036 | 26.9 | (1,1,1) |
| 45.70 | 1.9854 | 47.1 | (0,0,3) |
| 46.35 | 1.9591 | 15.7 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.43303
eV/atom
Energy/atom
-8.48195
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.5310
eV/atom
Volume/atom
11.24
ų
c/a Ratio
1.9101
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9094
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021230
μB/ų
Elastic Properties
KVRH
174.300
GPa
GVRH
121.834
GPa
Young's Modulus E
296.434
GPa
Poisson Ratio ν
0.217
Pugh Ratio K/G
1.431
Vickers Hardness Est.
18.839
GPa
Ductility
Ductile
Anisotropy
0.109
Lame λ
93.077
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1090
Homogeneous Poisson ν
0.2170
Debye Temperature
772.5
K
Sound Velocity
5,814.5
m/s
Homogeneity
0.2170
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3155
Reference Citation
The crystal structure and related material properties of Sc3FeC4 were obtained from the Materials Project database (MP-ID: mp-3155, 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_Sc3FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44298380
_cell_length_b 4.38601280
_cell_length_c 6.57631479
_cell_angle_alpha 109.48036874
_cell_angle_beta 105.17522288
_cell_angle_gamma 90.00000235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3FeC4
_chemical_formula_sum 'Sc3 Fe1 C4'
_cell_volume 89.94236355
_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
Sc Sc0 1 -0.00000000 0.50000000 -0.00000000 1.0
Sc Sc1 1 0.18852167 0.18851127 0.37704534 1.0
Sc Sc2 1 0.81147833 0.81148873 0.62295466 1.0
Fe Fe3 1 0.50000000 -0.00000000 -0.00000000 1.0
C C4 1 0.37635155 0.20953586 0.75270310 1.0
C C5 1 0.62364845 0.79046414 0.24729690 1.0
C C6 1 0.62365711 0.45681651 0.24731323 1.0
C C7 1 0.37634289 0.54318349 0.75268677 1.0
