Tm4C2Br3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292716 · Space group: Pnma (#62)
Basic Information
Formula
Tm4C2Br3
MP-ID
mp-3292716
Elements
3
Sites
36
Density
8.1819
g/cm³
Volume
762.68
ų
Cell a
3.6246
Å
Cell b
10.5279
Å
Cell c
19.9865
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 8.85 | 9.9933 | 45.6 | (0,0,2) |
| 9.49 | 9.3147 | 19.7 | (0,1,1) |
| 12.21 | 7.2479 | 13.1 | (0,1,2) |
| 17.75 | 4.9966 | 1.8 | (0,0,4) |
| 19.67 | 4.5140 | 4.7 | (0,1,4) |
| 21.51 | 4.1303 | 1.7 | (0,2,3) |
| 24.97 | 3.5664 | 1.1 | (1,0,1) |
| 25.78 | 3.4564 | 1.1 | (0,3,1) |
| 26.39 | 3.3779 | 9.0 | (1,1,1) |
| 27.51 | 3.2418 | 8.7 | (1,1,2) |
| 28.02 | 3.1839 | 3.1 | (1,0,3) |
| 28.03 | 3.1835 | 16.1 | (0,2,5) |
| 28.10 | 3.1759 | 1.1 | (0,1,6) |
| 28.75 | 3.1049 | 4.0 | (0,3,3) |
| 29.93 | 2.9853 | 33.0 | (1,2,0) |
| 31.14 | 2.8718 | 6.6 | (0,3,4) |
| 31.27 | 2.8604 | 48.0 | (1,2,2) |
| 31.66 | 2.8263 | 2.4 | (1,1,4) |
| 32.49 | 2.7557 | 4.6 | (0,1,7) |
| 33.37 | 2.6851 | 100.0 | (1,0,5) |
| 33.99 | 2.6372 | 1.2 | (0,3,5) |
| 34.06 | 2.6320 | 62.3 | (0,4,0) |
| 34.47 | 2.6018 | 4.3 | (1,1,5) |
| 35.26 | 2.5452 | 3.1 | (0,4,2) |
Energy Properties
Formation Energy/atom
-1.41727
eV/atom
Energy/atom
-23.65675
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.6568
eV/atom
Volume/atom
21.19
ų
c/a Ratio
5.5141
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0037
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
Tm · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.222
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.920%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7827
smaller = more stable mixing
VEC
8.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
Tm-rich Multi-Component
Matrix Element
Tm · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292716
Reference Citation
The crystal structure and related material properties of Tm4C2Br3 were obtained from the Materials Project database (MP-ID: mp-3292716, 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_Tm4C2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62461837
_cell_length_b 10.52788466
_cell_length_c 19.98649779
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4C2Br3
_chemical_formula_sum 'Tm16 C8 Br12'
_cell_volume 762.67604390
_cell_formula_units_Z 4
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
Tm Tm0 1 0.25000000 0.87142501 0.58102299 1.0
Tm Tm1 1 0.75000000 0.12857499 0.41897701 1.0
Tm Tm2 1 0.75000000 0.62857499 0.08102299 1.0
Tm Tm3 1 0.25000000 0.37142501 0.91897701 1.0
Tm Tm4 1 0.25000000 0.87486568 0.74378241 1.0
Tm Tm5 1 0.75000000 0.12513432 0.25621759 1.0
Tm Tm6 1 0.75000000 0.62513432 0.24378241 1.0
Tm Tm7 1 0.25000000 0.37486568 0.75621759 1.0
Tm Tm8 1 0.25000000 0.85925914 0.16994831 1.0
Tm Tm9 1 0.75000000 0.14074086 0.83005169 1.0
Tm Tm10 1 0.75000000 0.64074086 0.66994831 1.0
Tm Tm11 1 0.25000000 0.35925914 0.33005169 1.0
Tm Tm12 1 0.25000000 0.89242946 0.32860848 1.0
Tm Tm13 1 0.75000000 0.10757054 0.67139152 1.0
Tm Tm14 1 0.75000000 0.60757054 0.82860848 1.0
Tm Tm15 1 0.25000000 0.39242946 0.17139152 1.0
C C16 1 0.25000000 0.62369337 0.75096777 1.0
C C17 1 0.75000000 0.37630663 0.24903223 1.0
C C18 1 0.75000000 0.87630663 0.25096777 1.0
C C19 1 0.25000000 0.12369337 0.74903223 1.0
C C20 1 0.25000000 0.62486630 0.15620289 1.0
C C21 1 0.75000000 0.37513370 0.84379711 1.0
C C22 1 0.75000000 0.87513370 0.65620289 1.0
C C23 1 0.25000000 0.12486630 0.34379711 1.0
Br Br24 1 0.25000000 0.61777691 0.55559552 1.0
Br Br25 1 0.75000000 0.38222309 0.44440448 1.0
Br Br26 1 0.75000000 0.88222309 0.05559552 1.0
Br Br27 1 0.25000000 0.11777691 0.94440448 1.0
Br Br28 1 0.25000000 0.63174649 0.95443746 1.0
Br Br29 1 0.75000000 0.36825351 0.04556254 1.0
Br Br30 1 0.75000000 0.86825351 0.45443746 1.0
Br Br31 1 0.25000000 0.13174649 0.54556254 1.0
Br Br32 1 0.25000000 0.62782522 0.35696192 1.0
Br Br33 1 0.75000000 0.37217478 0.64303808 1.0
Br Br34 1 0.75000000 0.87217478 0.85696192 1.0
Br Br35 1 0.25000000 0.12782522 0.14303808 1.0
