Basic Information
Formula
Sc(FeSn)6
MP-ID
mp-1103938
Elements
3
Sites
13
Density
8.1097
g/cm³
Volume
223.66
ų
Cell a
5.3675
Å
Cell b
5.3674
Å
Cell c
8.9642
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 9.87 | 8.9642 | 15.4 | (0,0,0,1) |
| 19.09 | 4.6484 | 5.2 | (1,0,-1,0) |
| 19.09 | 4.6484 | 5.2 | (0,1,-1,0) |
| 19.09 | 4.6483 | 5.2 | (1,-1,0,0) |
| 19.81 | 4.4821 | 1.4 | (0,0,0,2) |
| 21.53 | 4.1266 | 7.9 | (1,0,-1,1) |
| 21.53 | 4.1266 | 7.9 | (0,1,-1,1) |
| 21.53 | 4.1265 | 7.9 | (1,-1,0,1) |
| 27.65 | 3.2265 | 30.4 | (1,0,-1,2) |
| 27.65 | 3.2265 | 30.4 | (0,1,-1,2) |
| 27.65 | 3.2265 | 30.4 | (1,-1,0,2) |
| 29.90 | 2.9881 | 22.0 | (0,0,0,3) |
| 33.39 | 2.6837 | 100.0 | (1,1,-2,0) |
| 33.39 | 2.6837 | 100.0 | (2,-1,-1,0) |
| 33.39 | 2.6837 | 100.0 | (1,-2,1,0) |
| 34.90 | 2.5710 | 2.5 | (1,1,-2,1) |
| 34.90 | 2.5710 | 2.5 | (2,-1,-1,1) |
| 34.90 | 2.5710 | 2.5 | (1,-2,1,1) |
| 35.72 | 2.5135 | 33.9 | (1,0,-1,3) |
| 35.72 | 2.5135 | 33.9 | (0,1,-1,3) |
| 35.72 | 2.5135 | 33.9 | (1,-1,0,3) |
| 38.74 | 2.3242 | 24.5 | (2,0,-2,0) |
| 38.74 | 2.3242 | 24.5 | (0,2,-2,0) |
| 38.74 | 2.3242 | 24.5 | (2,-2,0,0) |
Energy Properties
Formation Energy/atom
-0.09880
eV/atom
Energy/atom
-6.34572
eV/atom
Energy above Hull
0.0110
eV/atom
Uncorrected Energy
-19.0037
eV/atom
Volume/atom
17.20
ų
c/a Ratio
1.6701
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.3944
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.064360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.696
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.462
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103938
Reference Citation
The crystal structure and related material properties of Sc(FeSn)6 were obtained from the Materials Project database (MP-ID: mp-1103938, 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_Sc(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36746028
_cell_length_b 5.36743882
_cell_length_c 8.96419742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99951985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(FeSn)6
_chemical_formula_sum 'Sc1 Fe6 Sn6'
_cell_volume 223.65575975
_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 0.99999222 0.00000048 0.00000000 1.0
Fe Fe1 1 0.49997463 0.00000050 0.24677481 1.0
Fe Fe2 1 0.49998351 0.50000082 0.24677420 1.0
Fe Fe3 1 0.99998339 0.49999895 0.24677230 1.0
Fe Fe4 1 0.49997463 0.00000050 0.75322519 1.0
Fe Fe5 1 0.49998351 0.50000082 0.75322580 1.0
Fe Fe6 1 0.99998339 0.49999895 0.75322770 1.0
Sn Sn7 1 0.33332627 0.66666560 0.00000000 1.0
Sn Sn8 1 0.66665461 0.33333474 0.00000000 1.0
Sn Sn9 1 0.33332247 0.66666170 0.50000000 1.0
Sn Sn10 1 0.66665938 0.33333810 0.50000000 1.0
Sn Sn11 1 0.99998150 0.99999942 0.33223396 1.0
Sn Sn12 1 0.99998150 0.99999942 0.66776604 1.0
