Sc2SeBr2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202650 · Space group: P-3m1 (#164)
Basic Information
Formula
Sc2SeBr2
MP-ID
mp-3202650
Elements
3
Sites
5
Density
4.3269
g/cm³
Volume
126.14
ų
Cell a
3.8719
Å
Cell b
3.8719
Å
Cell c
9.7156
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 9.10 | 9.7156 | 24.9 | (0,0,0,1) |
| 18.26 | 4.8578 | 3.1 | (0,0,0,2) |
| 26.58 | 3.3532 | 3.5 | (1,0,-1,0) |
| 27.54 | 3.2386 | 11.1 | (0,0,0,3) |
| 28.15 | 3.1697 | 10.6 | (0,1,-1,1) |
| 28.15 | 3.1697 | 21.2 | (1,0,-1,1) |
| 32.44 | 2.7596 | 100.0 | (1,0,-1,2) |
| 38.65 | 2.3295 | 5.2 | (1,0,-1,3) |
| 46.15 | 1.9671 | 33.7 | (1,0,-1,4) |
| 46.93 | 1.9360 | 22.9 | (1,1,-2,0) |
| 46.93 | 1.9360 | 11.4 | (2,-1,-1,0) |
| 47.91 | 1.8986 | 2.1 | (2,-1,-1,1) |
| 54.59 | 1.6812 | 8.3 | (1,0,-1,5) |
| 55.28 | 1.6617 | 9.7 | (2,-1,-1,3) |
| 55.63 | 1.6522 | 4.8 | (2,0,-2,1) |
| 56.86 | 1.6193 | 5.1 | (0,0,0,6) |
| 58.21 | 1.5849 | 17.4 | (2,0,-2,2) |
| 62.37 | 1.4889 | 1.2 | (2,0,-2,3) |
| 67.93 | 1.3798 | 10.2 | (2,0,-2,4) |
| 73.90 | 1.2824 | 2.7 | (1,0,-1,7) |
| 74.79 | 1.2694 | 3.3 | (2,0,-2,5) |
| 75.68 | 1.2567 | 1.4 | (1,2,-3,1) |
| 75.68 | 1.2567 | 2.7 | (3,-1,-2,1) |
| 76.73 | 1.2421 | 8.3 | (1,1,-2,6) |
Energy Properties
Formation Energy/atom
-1.81218
eV/atom
Energy/atom
-14.53743
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.5374
eV/atom
Volume/atom
25.23
ų
c/a Ratio
2.5093
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Sc · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.209%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7324
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.388
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202650
Reference Citation
The crystal structure and related material properties of Sc2SeBr2 were obtained from the Materials Project database (MP-ID: mp-3202650, 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_Sc2SeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87190134
_cell_length_b 3.87190157
_cell_length_c 9.71563653
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2SeBr2
_chemical_formula_sum 'Sc2 Se1 Br2'
_cell_volume 126.13932135
_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 0.66666700 0.33333300 0.64908668 1.0
Sc Sc1 1 0.33333300 0.66666700 0.35091332 1.0
Se Se2 1 0.00000000 0.00000000 0.50000000 1.0
Br Br3 1 0.66666700 0.33333300 0.17786137 1.0
Br Br4 1 0.33333300 0.66666700 0.82213863 1.0
