Sc3Sb
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-978546 · Space group: I4/mmm (#139)
Basic Information
Formula
Sc3Sb
MP-ID
mp-978546
Elements
2
Sites
4
Density
4.6348
g/cm³
Volume
91.94
ų
Cell a
5.7701
Å
Cell b
5.7701
Å
Cell c
5.7701
Å
α Angle
135.85
°
β Angle
135.85
°
γ Angle
64.22
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.15 | 4.8875 | 10.5 | (1,1,-1) |
| 22.43 | 3.9645 | 25.9 | (1,0,-1) |
| 29.12 | 3.0669 | 6.9 | (1,-1,0) |
| 34.43 | 2.6051 | 9.0 | (2,1,-2) |
| 34.53 | 2.5978 | 100.0 | (2,0,-1) |
| 36.78 | 2.4438 | 20.9 | (2,2,-2) |
| 41.65 | 2.1686 | 28.9 | (1,-1,1) |
| 45.77 | 1.9823 | 4.1 | (2,0,-2) |
| 47.58 | 1.9112 | 3.7 | (3,1,-2) |
| 47.81 | 1.9026 | 7.3 | (2,-1,-1) |
| 51.26 | 1.7823 | 3.0 | (3,2,-3) |
| 55.10 | 1.6667 | 4.8 | (3,0,-2) |
| 56.75 | 1.6220 | 22.0 | (3,1,-3) |
| 60.36 | 1.5335 | 9.0 | (2,-2,0) |
| 63.59 | 1.4631 | 1.6 | (3,-1,-1) |
| 64.80 | 1.4388 | 14.4 | (3,3,-4) |
| 65.24 | 1.4302 | 1.5 | (2,-1,-2) |
| 68.09 | 1.3770 | 2.6 | (4,1,-3) |
| 68.40 | 1.3716 | 1.3 | (2,-2,1) |
| 70.90 | 1.3292 | 1.2 | (4,3,-4) |
| 71.38 | 1.3215 | 1.1 | (3,0,-3) |
| 71.43 | 1.3206 | 21.3 | (3,-1,-2) |
| 72.58 | 1.3026 | 1.1 | (4,2,-4) |
| 72.81 | 1.2989 | 10.0 | (4,0,-2) |
Energy Properties
Formation Energy/atom
-0.57182
eV/atom
Energy/atom
-15.54726
eV/atom
Energy above Hull
0.0885
eV/atom
Uncorrected Energy
-6.2802
eV/atom
Volume/atom
22.99
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.2958
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.014090
μB/ų
Elastic Properties
KVRH
66.598
GPa
GVRH
39.340
GPa
Young's Modulus E
98.604
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.693
Vickers Hardness Est.
6.258
GPa
Ductility
Ductile
Anisotropy
1.306
Lame λ
40.371
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 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
0.662
Family
Binary Alloy
Matrix Element
Sc · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3060
Homogeneous Poisson ν
0.2530
Debye Temperature
338.7
K
Sound Velocity
3,235.7
m/s
Homogeneity
0.2530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978546
Reference Citation
The crystal structure and related material properties of Sc3Sb were obtained from the Materials Project database (MP-ID: mp-978546, 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_Sc3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77008240
_cell_length_b 5.77008240
_cell_length_c 5.77008240
_cell_angle_alpha 135.84764469
_cell_angle_beta 135.84764469
_cell_angle_gamma 64.21596704
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Sb
_chemical_formula_sum 'Sc3 Sb1'
_cell_volume 91.94279018
_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 0.75000000 0.25000000 0.50000000 1.0
Sc Sc1 1 0.25000000 0.75000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
