Hf5Sc
Traditional Materials TRAMP-ID: mp-976128 · Space group: P-62m (#189)
Basic Information
Formula
Hf5Sc
MP-ID
mp-976128
Elements
2
Sites
6
Density
11.5658
g/cm³
Volume
134.59
ų
Cell a
5.5615
Å
Cell b
5.5615
Å
Cell c
5.0245
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 17.65 | 5.0245 | 4.0 | (0,0,0,1) |
| 18.42 | 4.8164 | 4.3 | (1,0,-1,0) |
| 18.42 | 4.8164 | 4.3 | (1,-1,0,0) |
| 18.42 | 4.8164 | 4.3 | (0,1,-1,0) |
| 25.62 | 3.4769 | 5.6 | (1,0,-1,1) |
| 25.62 | 3.4769 | 2.8 | (0,1,-1,1) |
| 32.19 | 2.7808 | 12.7 | (2,-1,-1,0) |
| 32.19 | 2.7807 | 12.7 | (1,1,-2,0) |
| 32.19 | 2.7807 | 12.7 | (1,-2,1,0) |
| 35.74 | 2.5123 | 36.3 | (0,0,0,2) |
| 36.95 | 2.4330 | 50.0 | (2,-1,-1,1) |
| 36.95 | 2.4330 | 100.0 | (1,1,-2,1) |
| 40.50 | 2.2275 | 2.5 | (1,0,-1,2) |
| 40.50 | 2.2274 | 1.2 | (0,1,-1,2) |
| 41.59 | 2.1716 | 1.4 | (2,0,-2,1) |
| 41.59 | 2.1716 | 1.4 | (2,-2,0,1) |
| 41.59 | 2.1716 | 1.4 | (0,2,-2,1) |
| 48.86 | 1.8641 | 8.0 | (2,-1,-1,2) |
| 48.86 | 1.8641 | 16.0 | (1,1,-2,2) |
| 57.40 | 1.6055 | 9.3 | (3,0,-3,0) |
| 57.40 | 1.6055 | 9.3 | (3,-3,0,0) |
| 57.40 | 1.6055 | 9.3 | (0,3,-3,0) |
| 65.01 | 1.4347 | 9.7 | (2,-1,-1,3) |
| 65.01 | 1.4347 | 19.3 | (1,1,-2,3) |
Energy Properties
Formation Energy/atom
-0.00213
eV/atom
Energy/atom
-39.52805
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.5281
eV/atom
Volume/atom
22.43
ų
c/a Ratio
0.9034
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.712
Family
Binary Alloy
Matrix Element
Hf · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976128
Reference Citation
The crystal structure and related material properties of Hf5Sc were obtained from the Materials Project database (MP-ID: mp-976128, 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_Hf5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56149251
_cell_length_b 5.56145328
_cell_length_c 5.02450013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00022094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Sc
_chemical_formula_sum 'Hf5 Sc1'
_cell_volume 134.58670990
_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
Hf Hf0 1 0.66051404 0.00000000 0.00000000 1.0
Hf Hf1 1 0.99998200 0.66052904 0.00000000 1.0
Hf Hf2 1 0.33945296 0.33947096 -0.00000000 1.0
Hf Hf3 1 0.33331600 0.66666600 0.50000000 1.0
Hf Hf4 1 0.66664900 0.33333600 0.50000000 1.0
Sc Sc5 1 0.99998100 -0.00000000 0.50000000 1.0
