Basic Information
Formula
Tm6Al7Cu16
MP-ID
mp-980195
Elements
3
Sites
29
Density
8.2478
g/cm³
Volume
446.80
ų
Cell a
8.5817
Å
Cell b
8.5817
Å
Cell c
8.5817
Å
α Angle
59.99
°
β Angle
59.99
°
γ Angle
59.99
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 12.63 | 7.0074 | 2.1 | (1,1,1) |
| 12.63 | 7.0061 | 2.1 | (1,0,0) |
| 12.63 | 7.0061 | 2.1 | (0,1,0) |
| 12.63 | 7.0061 | 2.1 | (0,0,1) |
| 14.60 | 6.0678 | 2.3 | (1,1,0) |
| 14.60 | 6.0677 | 1.1 | (1,0,1) |
| 20.70 | 4.2908 | 5.8 | (2,1,1) |
| 20.70 | 4.2908 | 2.9 | (1,1,2) |
| 20.70 | 4.2903 | 2.9 | (1,-1,0) |
| 20.70 | 4.2903 | 2.9 | (1,0,-1) |
| 20.70 | 4.2903 | 2.9 | (0,1,-1) |
| 25.42 | 3.5037 | 100.0 | (2,2,2) |
| 25.43 | 3.5031 | 100.0 | (2,0,0) |
| 25.43 | 3.5031 | 100.0 | (0,2,0) |
| 25.43 | 3.5031 | 100.0 | (0,0,2) |
| 29.44 | 3.0339 | 9.9 | (0,2,2) |
| 29.44 | 3.0339 | 9.9 | (2,2,0) |
| 29.44 | 3.0339 | 9.9 | (2,0,2) |
| 32.15 | 2.7844 | 16.3 | (3,2,2) |
| 32.15 | 2.7844 | 8.1 | (2,2,3) |
| 32.15 | 2.7841 | 8.1 | (3,1,1) |
| 32.15 | 2.7841 | 8.1 | (1,3,1) |
| 32.15 | 2.7841 | 8.1 | (1,1,3) |
| 32.15 | 2.7839 | 8.1 | (2,-1,0) |
Energy Properties
Formation Energy/atom
-0.41825
eV/atom
Energy/atom
-15.29411
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.2941
eV/atom
Volume/atom
15.41
ų
c/a Ratio
1.0000
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
Cu · 0.552
Element Family
3d-TM
Solute Fraction
0.448
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9972
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2906
J/mol·K
Ω Parameter
21.0215
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.916%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2567
smaller = more stable mixing
VEC
9.483
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.533
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9077
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980195
Reference Citation
The crystal structure and related material properties of Tm6Al7Cu16 were obtained from the Materials Project database (MP-ID: mp-980195, 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_Tm6Al7Cu16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58165935
_cell_length_b 8.58165744
_cell_length_c 8.58165015
_cell_angle_alpha 59.99123641
_cell_angle_beta 59.99129856
_cell_angle_gamma 59.99129565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm6Al7Cu16
_chemical_formula_sum 'Tm6 Al7 Cu16'
_cell_volume 446.79915995
_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
Tm Tm0 1 0.71225234 0.28776207 0.28776121 1.0
Tm Tm1 1 0.28774680 0.71223857 0.71223840 1.0
Tm Tm2 1 0.28776158 0.71225306 0.28776161 1.0
Tm Tm3 1 0.28776156 0.28776209 0.71225240 1.0
Tm Tm4 1 0.71223836 0.28774767 0.71223855 1.0
Tm Tm5 1 0.71223878 0.71223890 0.28774658 1.0
Al Al6 1 0.49999983 -0.00000079 0.00000090 1.0
Al Al7 1 -0.00000023 0.49999965 0.50000013 1.0
Al Al8 1 -0.00000013 0.50000013 0.00000008 1.0
Al Al9 1 0.00000037 -0.00000045 0.49999999 1.0
Al Al10 1 0.50000005 -0.00000049 0.50000024 1.0
Al Al11 1 0.50000000 0.49999957 0.00000006 1.0
Al Al12 1 -0.00000032 -0.00000054 0.00000031 1.0
Cu Cu13 1 0.32676785 0.32676785 0.32676801 1.0
Cu Cu14 1 0.32677407 0.32677381 0.01966637 1.0
Cu Cu15 1 0.01966568 0.32677418 0.32677438 1.0
Cu Cu16 1 0.32677377 0.01966611 0.32677393 1.0
Cu Cu17 1 0.67323210 0.67323204 0.67323207 1.0
Cu Cu18 1 0.67322591 0.67322574 0.98033386 1.0
Cu Cu19 1 0.67322645 0.98033361 0.67322586 1.0
Cu Cu20 1 0.98033400 0.67322524 0.67322610 1.0
Cu Cu21 1 0.12184816 0.12184896 0.12184738 1.0
Cu Cu22 1 0.12184731 0.12184686 0.63445748 1.0
Cu Cu23 1 0.63445670 0.12184827 0.12184628 1.0
Cu Cu24 1 0.12184847 0.63445633 0.12184647 1.0
Cu Cu25 1 0.87815092 0.87815117 0.87815145 1.0
Cu Cu26 1 0.87815223 0.87815376 0.36554332 1.0
Cu Cu27 1 0.87815265 0.36554199 0.87815344 1.0
Cu Cu28 1 0.36554274 0.87815364 0.87815316 1.0
