Tb4BC2Br3
High-Entropy Materials HEAMP-ID: mp-3296519 · Space group: P2_1/m (#11)
Basic Information
Formula
Tb4BC2Br3
MP-ID
mp-3296519
Elements
4
Sites
20
Density
7.2389
g/cm³
Volume
417.60
ų
Cell a
9.5880
Å
Cell b
3.6608
Å
Cell c
12.4279
Å
α Angle
90.00
°
β Angle
106.79
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.43 | 11.8978 | 1.3 | (0,0,1) |
| 9.64 | 9.1791 | 51.1 | (1,0,0) |
| 10.33 | 8.5618 | 11.6 | (1,0,-1) |
| 19.34 | 4.5895 | 9.4 | (2,0,0) |
| 19.99 | 4.4408 | 3.6 | (1,0,2) |
| 20.75 | 4.2809 | 2.1 | (2,0,-2) |
| 22.42 | 3.9659 | 3.6 | (0,0,3) |
| 22.69 | 3.9187 | 1.3 | (2,0,1) |
| 25.08 | 3.5510 | 4.0 | (2,0,-3) |
| 25.46 | 3.4989 | 5.3 | (0,1,1) |
| 26.21 | 3.4003 | 3.7 | (1,1,0) |
| 26.48 | 3.3660 | 8.9 | (1,1,-1) |
| 26.94 | 3.3091 | 7.9 | (1,0,3) |
| 27.93 | 3.1942 | 3.8 | (3,0,-1) |
| 28.63 | 3.1177 | 27.0 | (0,1,2) |
| 28.70 | 3.1109 | 1.5 | (3,0,-2) |
| 28.75 | 3.1049 | 2.6 | (1,0,-4) |
| 28.81 | 3.0984 | 29.0 | (1,1,-2) |
| 30.04 | 2.9745 | 18.5 | (0,0,4) |
| 30.74 | 2.9090 | 66.8 | (2,0,-4) |
| 30.79 | 2.9040 | 4.2 | (2,1,-1) |
| 31.34 | 2.8539 | 2.5 | (3,0,-3) |
| 31.68 | 2.8247 | 17.3 | (1,1,2) |
| 32.17 | 2.7822 | 48.2 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-1.32565
eV/atom
Energy/atom
-20.51797
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5180
eV/atom
Volume/atom
20.88
ų
c/a Ratio
1.2962
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0045
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.300
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2799
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6407
J/mol·K
Ω Parameter
6.4434
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.013%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8120
smaller = more stable mixing
VEC
6.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.858
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9232
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296519
Reference Citation
The crystal structure and related material properties of Tb4BC2Br3 were obtained from the Materials Project database (MP-ID: mp-3296519, 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_Tb4BC2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58797874
_cell_length_b 3.66075577
_cell_length_c 12.42785719
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.79393885
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4BC2Br3
_chemical_formula_sum 'Tb8 B2 C4 Br6'
_cell_volume 417.60418697
_cell_formula_units_Z 2
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
Tb Tb0 1 0.75576515 0.25000000 0.01944342 1.0
Tb Tb1 1 0.54248545 0.75000000 0.19393048 1.0
Tb Tb2 1 0.28504699 0.25000000 0.26669402 1.0
Tb Tb3 1 0.62452034 0.25000000 0.46001914 1.0
Tb Tb4 1 0.37547866 0.75000000 0.53998086 1.0
Tb Tb5 1 0.71495301 0.75000000 0.73330598 1.0
Tb Tb6 1 0.45751455 0.25000000 0.80606952 1.0
Tb Tb7 1 0.24423485 0.75000000 0.98055658 1.0
B B8 1 0.46375727 0.25000000 0.01985057 1.0
B B9 1 0.53624173 0.75000000 0.98014943 1.0
C C10 1 0.37100453 0.25000000 0.10574692 1.0
C C11 1 0.45107228 0.75000000 0.36549436 1.0
C C12 1 0.54892672 0.25000000 0.63450664 1.0
C C13 1 0.62899647 0.75000000 0.89425308 1.0
Br Br14 1 0.03413300 0.75000000 0.13247640 1.0
Br Br15 1 0.78429026 0.25000000 0.27169618 1.0
Br Br16 1 0.13919846 0.25000000 0.44363023 1.0
Br Br17 1 0.86080254 0.75000000 0.55636977 1.0
Br Br18 1 0.21570974 0.75000000 0.72830282 1.0
Br Br19 1 0.96586700 0.25000000 0.86752360 1.0
