Basic Information
Formula
Tb2Zn14Cu3
MP-ID
mp-3293258
Elements
3
Sites
38
Density
8.2649
g/cm³
Volume
572.29
ų
Cell a
8.7471
Å
Cell b
8.7471
Å
Cell c
8.6369
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 23.72 | 3.7516 | 2.9 | (1,0,-1,2) |
| 25.68 | 3.4687 | 5.5 | (2,0,-2,1) |
| 29.06 | 3.0729 | 28.4 | (2,-1,-1,2) |
| 31.42 | 2.8475 | 7.0 | (2,0,-2,2) |
| 32.96 | 2.7177 | 5.7 | (3,-1,-2,1) |
| 32.96 | 2.7177 | 2.8 | (1,2,-3,1) |
| 33.29 | 2.6912 | 6.4 | (1,0,-1,3) |
| 35.55 | 2.5251 | 26.8 | (3,0,-3,0) |
| 35.55 | 2.5251 | 13.4 | (0,3,-3,0) |
| 37.70 | 2.3863 | 6.7 | (3,-1,-2,2) |
| 39.31 | 2.2920 | 37.6 | (2,0,-2,3) |
| 41.29 | 2.1868 | 60.5 | (4,-2,-2,0) |
| 41.42 | 2.1798 | 100.0 | (3,0,-3,2) |
| 41.84 | 2.1592 | 34.4 | (0,0,0,4) |
| 43.59 | 2.0765 | 1.2 | (1,0,-1,4) |
| 44.64 | 2.0301 | 15.1 | (3,-1,-2,3) |
| 46.55 | 1.9509 | 9.5 | (4,-2,-2,2) |
| 46.55 | 1.9509 | 19.1 | (2,2,-4,2) |
| 46.93 | 1.9361 | 3.5 | (2,-1,-1,4) |
| 48.53 | 1.8758 | 3.7 | (2,0,-2,4) |
| 49.26 | 1.8499 | 2.4 | (4,0,-4,1) |
| 49.26 | 1.8499 | 1.2 | (0,4,-4,1) |
| 53.13 | 1.7239 | 3.1 | (3,-1,-2,4) |
| 53.81 | 1.7037 | 6.0 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
-0.29381
eV/atom
Energy/atom
-11.85917
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.8592
eV/atom
Volume/atom
15.06
ų
c/a Ratio
0.9874
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.737
Element Family
3d-TM
Solute Fraction
0.263
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7534
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2641
J/mol·K
Ω Parameter
2.0108
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.527%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2034
smaller = more stable mixing
VEC
11.526
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.792
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6858
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293258
Reference Citation
The crystal structure and related material properties of Tb2Zn14Cu3 were obtained from the Materials Project database (MP-ID: mp-3293258, 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_Tb2Zn14Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74711618
_cell_length_b 8.74711577
_cell_length_c 8.63684536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Zn14Cu3
_chemical_formula_sum 'Tb4 Zn28 Cu6'
_cell_volume 572.28918360
_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 0.00000000 0.00000000 0.25000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.75000000 1.0
Tb Tb2 1 0.33333300 0.66666700 0.75000000 1.0
Tb Tb3 1 0.66666700 0.33333300 0.25000000 1.0
Zn Zn4 1 0.33333300 0.66666700 0.40140379 1.0
Zn Zn5 1 0.66666700 0.33333300 0.59859621 1.0
Zn Zn6 1 0.66666700 0.33333300 0.90140379 1.0
Zn Zn7 1 0.33333300 0.66666700 0.09859621 1.0
Zn Zn8 1 0.33329747 0.37146985 0.25000000 1.0
Zn Zn9 1 0.62853015 0.96182861 0.25000000 1.0
Zn Zn10 1 0.03817139 0.66670253 0.25000000 1.0
Zn Zn11 1 0.62853015 0.66670253 0.25000000 1.0
Zn Zn12 1 0.03817139 0.37146985 0.25000000 1.0
Zn Zn13 1 0.33329747 0.96182861 0.25000000 1.0
Zn Zn14 1 0.66670253 0.62853015 0.75000000 1.0
Zn Zn15 1 0.37146985 0.03817139 0.75000000 1.0
Zn Zn16 1 0.96182861 0.33329747 0.75000000 1.0
Zn Zn17 1 0.37146985 0.33329747 0.75000000 1.0
Zn Zn18 1 0.96182861 0.62853015 0.75000000 1.0
Zn Zn19 1 0.66670253 0.03817139 0.75000000 1.0
Zn Zn20 1 0.16579099 0.83420901 0.51966884 1.0
Zn Zn21 1 0.16579099 0.33158298 0.51966884 1.0
Zn Zn22 1 0.66841702 0.83420901 0.51966884 1.0
Zn Zn23 1 0.83420901 0.16579099 0.48033116 1.0
Zn Zn24 1 0.83420901 0.66841702 0.48033116 1.0
Zn Zn25 1 0.33158298 0.16579099 0.48033116 1.0
Zn Zn26 1 0.83420901 0.16579099 0.01966884 1.0
Zn Zn27 1 0.83420901 0.66841702 0.01966884 1.0
Zn Zn28 1 0.33158298 0.16579099 0.01966884 1.0
Zn Zn29 1 0.16579099 0.83420901 0.98033116 1.0
Zn Zn30 1 0.16579099 0.33158298 0.98033116 1.0
Zn Zn31 1 0.66841702 0.83420901 0.98033116 1.0
Cu Cu32 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu33 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu34 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu35 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu36 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu37 1 0.00000000 0.50000000 0.00000000 1.0
