Sc5Tc24
Traditional Materials TRAMP-ID: mp-3294521 · Space group: I-43m (#217)
Basic Information
Formula
Sc5Tc24
MP-ID
mp-3294521
Elements
2
Sites
29
Density
9.5811
g/cm³
Volume
446.59
ų
Cell a
8.3402
Å
Cell b
8.3402
Å
Cell c
8.3402
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 13.00 | 6.8098 | 8.8 | (1,0,0) |
| 22.62 | 3.9316 | 1.1 | (2,-1,0) |
| 22.62 | 3.9316 | 12.3 | (1,1,0) |
| 26.17 | 3.4049 | 4.2 | (2,0,-2) |
| 32.20 | 2.7801 | 1.2 | (3,-1,-1) |
| 37.35 | 2.4076 | 11.1 | (2,2,-2) |
| 39.71 | 2.2699 | 37.2 | (3,0,0) |
| 39.71 | 2.2699 | 100.0 | (2,2,-1) |
| 44.11 | 2.0532 | 48.1 | (4,-1,-1) |
| 46.18 | 1.9658 | 4.9 | (4,0,-2) |
| 46.18 | 1.9658 | 6.9 | (0,2,2) |
| 48.18 | 1.8887 | 8.1 | (4,0,-1) |
| 48.18 | 1.8887 | 32.9 | (3,2,-2) |
| 52.01 | 1.7583 | 1.4 | (3,2,-1) |
| 55.65 | 1.6516 | 1.8 | (2,2,1) |
| 64.15 | 1.4519 | 1.6 | (3,3,-1) |
| 67.37 | 1.3900 | 6.5 | (6,-2,-2) |
| 67.37 | 1.3900 | 2.2 | (2,2,-6) |
| 68.95 | 1.3620 | 8.9 | (5,0,0) |
| 68.95 | 1.3620 | 4.5 | (4,3,-4) |
| 72.07 | 1.3105 | 6.8 | (5,-3,2) |
| 72.07 | 1.3105 | 25.5 | (6,0,-3) |
| 72.07 | 1.3105 | 2.0 | (3,4,-5) |
| 73.60 | 1.2869 | 2.8 | (6,0,-2) |
Energy Properties
Formation Energy/atom
-0.20891
eV/atom
Energy/atom
-23.66216
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.6622
eV/atom
Volume/atom
15.40
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
0.0005
μB
Mag. Ordering
NM
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
Tc · 0.828
Element Family
N/A
Solute Fraction
0.172
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.714
Family
Binary Alloy
Matrix Element
Tc · 0.828
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294521
Reference Citation
The crystal structure and related material properties of Sc5Tc24 were obtained from the Materials Project database (MP-ID: mp-3294521, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sc5Tc24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34022660
_cell_length_b 8.34022578
_cell_length_c 8.34022541
_cell_angle_alpha 109.47121735
_cell_angle_beta 109.47121536
_cell_angle_gamma 109.47122453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5Tc24
_chemical_formula_sum 'Sc5 Tc24'
_cell_volume 446.59265963
_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 0.37347485 0.37347485 0.37347485 1.0
Sc Sc1 1 1.00000000 0.62652515 0.00000000 1.0
Sc Sc2 1 0.62652515 0.00000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.62652515 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc5 1 0.00000000 0.39488999 0.67320330 1.0
Tc Tc6 1 0.27831431 0.60511001 0.60511001 1.0
Tc Tc7 1 0.72168569 0.32679670 0.32679670 1.0
Tc Tc8 1 0.32679670 0.72168569 0.32679670 1.0
Tc Tc9 1 0.67320330 0.00000000 0.39488999 1.0
Tc Tc10 1 1.00000000 0.67320330 0.39488999 1.0
Tc Tc11 1 0.60511001 0.60511001 0.27831431 1.0
Tc Tc12 1 0.80741610 0.80741610 0.18318704 1.0
Tc Tc13 1 0.37577095 0.19258390 1.00000000 1.0
Tc Tc14 1 0.19258390 0.37577095 1.00000000 1.0
Tc Tc15 1 0.62422905 0.81681296 0.62422905 1.0
Tc Tc16 1 0.37577095 1.00000000 0.19258390 1.0
Tc Tc17 1 0.00000000 0.37577095 0.19258390 1.0
Tc Tc18 1 0.81681296 0.62422905 0.62422905 1.0
Tc Tc19 1 0.18318704 0.80741610 0.80741610 1.0
Tc Tc20 1 0.80741610 0.18318704 0.80741610 1.0
Tc Tc21 1 0.19258390 1.00000000 0.37577095 1.0
Tc Tc22 1 0.00000000 0.19258390 0.37577095 1.0
Tc Tc23 1 0.62422905 0.62422905 0.81681296 1.0
Tc Tc24 1 0.39488999 0.00000000 0.67320330 1.0
Tc Tc25 1 0.60511001 0.27831431 0.60511001 1.0
Tc Tc26 1 0.67320330 0.39488999 0.00000000 1.0
Tc Tc27 1 0.39488999 0.67320330 0.00000000 1.0
Tc Tc28 1 0.32679670 0.32679670 0.72168569 1.0
