Sm3Hf
Traditional Materials TRAMP-ID: mp-978829 · Space group: I4/mmm (#139)
Basic Information
Formula
Sm3Hf
MP-ID
mp-978829
Elements
2
Sites
4
Density
8.7349
g/cm³
Volume
119.68
ų
Cell a
6.0176
Å
Cell b
6.0176
Å
Cell c
6.0176
Å
α Angle
131.50
°
β Angle
131.50
°
γ Angle
71.02
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.44 | 2.8452 | 100.0 | (2,0,-1) |
| 36.35 | 2.4715 | 33.9 | (1,-1,1) |
| 36.69 | 2.4492 | 16.5 | (2,2,-2) |
| 52.35 | 1.7476 | 12.0 | (2,-2,0) |
| 52.61 | 1.7397 | 23.7 | (3,1,-3) |
| 62.36 | 1.4891 | 28.4 | (3,-1,-2) |
| 62.82 | 1.4793 | 13.9 | (3,3,-4) |
| 65.63 | 1.4226 | 12.2 | (4,0,-2) |
| 77.20 | 1.2358 | 3.8 | (2,-2,2) |
| 78.03 | 1.2246 | 1.9 | (4,4,-4) |
| 85.71 | 1.1335 | 6.0 | (4,-2,-1) |
| 86.12 | 1.1291 | 11.8 | (5,1,-4) |
| 88.45 | 1.1053 | 5.6 | (3,-3,1) |
| 88.65 | 1.1033 | 5.6 | (4,0,-4) |
| 89.27 | 1.0973 | 5.5 | (5,3,-5) |
Energy Properties
Formation Energy/atom
0.18031
eV/atom
Energy/atom
-33.40724
eV/atom
Energy above Hull
0.1803
eV/atom
Uncorrected Energy
-5.8479
eV/atom
Volume/atom
29.92
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0142
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.601
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978829
Reference Citation
The crystal structure and related material properties of Sm3Hf were obtained from the Materials Project database (MP-ID: mp-978829, 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_Sm3Hf
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01755327
_cell_length_b 6.01755327
_cell_length_c 6.01755327
_cell_angle_alpha 131.50038799
_cell_angle_beta 131.50038799
_cell_angle_gamma 71.01926363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Hf
_chemical_formula_sum 'Sm3 Hf1'
_cell_volume 119.68411657
_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 0.75000000 0.25000000 0.50000000 1.0
Sm Sm1 1 0.25000000 0.75000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf3 1 0.00000000 0.00000000 0.00000000 1.0
