Sc2TcH6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201889 · Space group: Fm-3m (#225)
Basic Information
Formula
Sc2TcH6
MP-ID
mp-3201889
Elements
3
Sites
9
Density
4.2442
g/cm³
Volume
75.89
ų
Cell a
4.7522
Å
Cell b
4.7522
Å
Cell c
4.7522
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.92 | 3.8802 | 100.0 | (1,0,0) |
| 37.86 | 2.3761 | 69.2 | (1,2,1) |
| 37.86 | 2.3761 | 69.2 | (2,1,1) |
| 44.72 | 2.0263 | 29.0 | (2,0,1) |
| 44.72 | 2.0263 | 20.7 | (1,1,-1) |
| 54.62 | 1.6802 | 24.4 | (2,2,0) |
| 60.00 | 1.5418 | 8.5 | (2,-1,0) |
| 60.00 | 1.5418 | 8.5 | (3,2,2) |
| 60.00 | 1.5418 | 3.4 | (2,0,-1) |
| 68.38 | 1.3718 | 11.1 | (1,3,0) |
| 68.38 | 1.3718 | 22.2 | (3,3,2) |
| 68.38 | 1.3718 | 11.1 | (3,1,0) |
| 73.18 | 1.2934 | 1.8 | (0,3,0) |
| 73.18 | 1.2934 | 7.3 | (2,-1,2) |
| 73.18 | 1.2934 | 5.5 | (3,3,1) |
| 80.92 | 1.1881 | 4.7 | (2,4,2) |
| 80.92 | 1.1881 | 2.4 | (0,2,-2) |
| 80.92 | 1.1881 | 4.7 | (4,2,2) |
| 80.92 | 1.1881 | 2.4 | (2,0,-2) |
| 85.47 | 1.1360 | 1.8 | (1,4,2) |
| 85.47 | 1.1360 | 4.3 | (2,4,1) |
| 85.47 | 1.1360 | 5.5 | (4,3,2) |
| 85.47 | 1.1360 | 3.1 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-0.55844
eV/atom
Energy/atom
-8.27980
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.2798
eV/atom
Volume/atom
8.43
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
0.0293
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000390
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
89.831%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3441
smaller = more stable mixing
VEC
1.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
H-rich Multi-Component
Matrix Element
H · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201889
Reference Citation
The crystal structure and related material properties of Sc2TcH6 were obtained from the Materials Project database (MP-ID: mp-3201889, 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_Sc2TcH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75219032
_cell_length_b 4.75219116
_cell_length_c 4.75219040
_cell_angle_alpha 59.99999849
_cell_angle_beta 59.99999262
_cell_angle_gamma 60.00000490
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcH6
_chemical_formula_sum 'Sc2 Tc1 H6'
_cell_volume 75.88685401
_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 0.75000000 0.75000000 1.0
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1.0
H H3 1 0.74069283 0.74069283 0.25930717 1.0
H H4 1 0.25930717 0.74069283 0.25930717 1.0
H H5 1 0.74069283 0.25930717 0.25930717 1.0
H H6 1 0.25930717 0.25930717 0.74069283 1.0
H H7 1 0.74069283 0.25930717 0.74069283 1.0
H H8 1 0.25930717 0.74069283 0.74069283 1.0
