Tb2Tm(GaCu4)3
高熵材料 HEAMP-ID: mp-3295975 · Space group: P6/mmm (#191)
Basic Information
Formula
Tb2Tm(GaCu4)3
MP-ID
mp-3295975
Elements
4
Sites
18
Density
9.0657
g/cm³
Volume
267.15
ų
Cell a
8.6803
Å
Cell b
8.6803
Å
Cell c
4.0941
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 |
|---|---|---|---|
| 20.46 | 4.3402 | 1.4 | (2,-1,-1,0) |
| 21.71 | 4.0941 | 7.9 | (0,0,0,1) |
| 30.00 | 2.9781 | 73.7 | (2,-1,-1,1) |
| 35.84 | 2.5058 | 30.4 | (3,-3,0,0) |
| 35.84 | 2.5058 | 15.2 | (3,0,-3,0) |
| 41.62 | 2.1701 | 35.5 | (4,-2,-2,0) |
| 41.62 | 2.1701 | 17.8 | (2,2,-4,0) |
| 42.29 | 2.1373 | 100.0 | (3,-3,0,1) |
| 42.29 | 2.1373 | 50.0 | (3,0,-3,1) |
| 44.25 | 2.0470 | 41.8 | (0,0,0,2) |
| 47.42 | 1.9174 | 10.6 | (4,-2,-2,1) |
| 58.19 | 1.5853 | 21.9 | (3,0,-3,2) |
| 60.83 | 1.5227 | 20.3 | (5,-1,-4,1) |
| 62.36 | 1.4891 | 31.3 | (4,-2,-2,2) |
| 64.40 | 1.4467 | 7.9 | (6,-3,-3,0) |
| 68.83 | 1.3641 | 11.0 | (3,-6,3,1) |
| 68.83 | 1.3641 | 22.1 | (6,-3,-3,1) |
| 72.62 | 1.3019 | 6.0 | (2,-1,-1,3) |
| 75.95 | 1.2529 | 7.8 | (6,-6,0,0) |
| 75.95 | 1.2529 | 15.5 | (6,0,-6,0) |
| 80.07 | 1.1985 | 21.5 | (3,0,-3,3) |
| 80.10 | 1.1981 | 1.4 | (6,0,-6,1) |
| 81.46 | 1.1815 | 8.1 | (6,-3,-3,2) |
| 83.72 | 1.1552 | 1.5 | (4,-2,-2,3) |
Energy Properties
Formation Energy/atom
-0.32569
eV/atom
Energy/atom
-14.88479
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.8848
eV/atom
Volume/atom
14.84
ų
c/a Ratio
0.4717
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0057
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9736
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0949
J/mol·K
Ω Parameter
3.7575
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.544%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2763
smaller = more stable mixing
VEC
9.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7023
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295975
Reference Citation
The crystal structure and related material properties of Tb2Tm(GaCu4)3 were obtained from the Materials Project database (MP-ID: mp-3295975, 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_Tb2Tm(GaCu4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68032151
_cell_length_b 8.68032192
_cell_length_c 4.09406453
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Tm(GaCu4)3
_chemical_formula_sum 'Tb2 Tm1 Ga3 Cu12'
_cell_volume 267.15108925
_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
Tb Tb0 1 0.33333300 0.66666700 0.00000000 1.0
Tb Tb1 1 0.66666700 0.33333300 0.00000000 1.0
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.32748555 1.00000000 0.00000000 1.0
Cu Cu7 1 0.67251445 0.00000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.32748555 0.00000000 1.0
Cu Cu9 1 0.00000000 0.67251445 0.00000000 1.0
Cu Cu10 1 0.67251445 0.67251445 0.00000000 1.0
Cu Cu11 1 0.32748555 0.32748555 0.00000000 1.0
Cu Cu12 1 0.16574339 0.33148678 0.50000000 1.0
Cu Cu13 1 0.83425661 0.66851322 0.50000000 1.0
Cu Cu14 1 0.66851322 0.83425661 0.50000000 1.0
Cu Cu15 1 0.33148678 0.16574339 0.50000000 1.0
Cu Cu16 1 0.16574339 0.83425661 0.50000000 1.0
Cu Cu17 1 0.83425661 0.16574339 0.50000000 1.0
