Ta6Be15Cu8
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-30439 · Space group: Fm-3m (#225)
Basic Information
Formula
Ta6Be15Cu8
MP-ID
mp-30439
Elements
3
Sites
29
Density
9.1932
g/cm³
Volume
312.35
ų
Cell a
7.6156
Å
Cell b
7.6156
Å
Cell c
7.6156
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
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 |
|---|---|---|---|
| 14.24 | 6.2184 | 22.9 | (1,0,0) |
| 14.24 | 6.2179 | 7.6 | (1,1,1) |
| 16.46 | 5.3852 | 100.0 | (1,1,0) |
| 23.36 | 3.8080 | 7.0 | (1,0,-1) |
| 23.36 | 3.8078 | 2.3 | (2,1,1) |
| 23.36 | 3.8078 | 4.7 | (1,2,1) |
| 27.47 | 3.2475 | 2.2 | (1,1,-1) |
| 27.47 | 3.2474 | 4.5 | (2,1,0) |
| 27.47 | 3.2473 | 2.2 | (2,2,1) |
| 28.71 | 3.1092 | 89.5 | (2,0,0) |
| 28.71 | 3.1090 | 29.8 | (2,2,2) |
| 33.27 | 2.6926 | 5.3 | (2,2,0) |
| 36.36 | 2.4710 | 12.4 | (2,-1,0) |
| 36.36 | 2.4710 | 62.1 | (2,0,-1) |
| 36.36 | 2.4709 | 12.4 | (3,1,1) |
| 36.36 | 2.4709 | 24.8 | (1,3,1) |
| 36.36 | 2.4708 | 37.2 | (3,2,2) |
| 37.34 | 2.4084 | 1.1 | (2,1,-1) |
| 37.34 | 2.4084 | 1.1 | (1,2,-1) |
| 37.34 | 2.4083 | 1.5 | (2,3,1) |
| 41.05 | 2.1986 | 14.9 | (2,-1,-1) |
| 41.05 | 2.1985 | 19.9 | (3,1,0) |
| 41.05 | 2.1985 | 10.0 | (1,0,3) |
| 41.06 | 2.1984 | 10.0 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.19946
eV/atom
Energy/atom
-5.71968
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5161
eV/atom
Volume/atom
10.77
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
0.0000
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
Be · 0.517
Element Family
Alkali-AlkEarth
Solute Fraction
0.483
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0222
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4988
J/mol·K
Ω Parameter
2.2121
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.830%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1587
smaller = more stable mixing
VEC
5.103
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.154
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9305
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.521
Family
Be-rich Multi-Component
Matrix Element
Be · 0.517
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30439
Reference Citation
The crystal structure and related material properties of Ta6Be15Cu8 were obtained from the Materials Project database (MP-ID: mp-30439, 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_Ta6Be15Cu8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61560506
_cell_length_b 7.61560394
_cell_length_c 7.61560370
_cell_angle_alpha 60.00404329
_cell_angle_beta 60.00404145
_cell_angle_gamma 60.00404311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta6Be15Cu8
_chemical_formula_sum 'Ta6 Be15 Cu8'
_cell_volume 312.34740706
_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
Ta Ta0 1 0.19233047 0.19233144 0.80767012 1.0
Ta Ta1 1 0.19233048 0.80766914 0.80766963 1.0
Ta Ta2 1 0.80766933 0.19233122 0.19233145 1.0
Ta Ta3 1 0.19233087 0.80766961 0.19233164 1.0
Ta Ta4 1 0.80766863 0.19233139 0.80766911 1.0
Ta Ta5 1 0.80766852 0.80766898 0.19233143 1.0
Be Be6 1 0.50000615 0.50000055 0.49999341 1.0
Be Be7 1 0.50000008 0.50000004 0.00000373 1.0
Be Be8 1 0.00000023 0.50000028 0.50000002 1.0
Be Be9 1 0.49999870 0.99999720 0.00000123 1.0
Be Be10 1 -0.00000002 -0.00000019 0.49999949 1.0
Be Be11 1 0.99999667 0.49999972 0.00000344 1.0
Be Be12 1 0.50000019 0.00000011 0.49999997 1.0
Be Be13 1 0.82681564 0.51956352 0.82681538 1.0
Be Be14 1 0.17318469 0.17318493 0.48043600 1.0
Be Be15 1 0.48043669 0.17318444 0.17318449 1.0
Be Be16 1 0.17319475 0.17319474 0.17319503 1.0
Be Be17 1 0.51956402 0.82681524 0.82681517 1.0
Be Be18 1 0.82680501 0.82680502 0.82680444 1.0
Be Be19 1 0.82681599 0.82681588 0.51956206 1.0
Be Be20 1 0.17318476 0.48043623 0.17318489 1.0
Cu Cu21 1 0.62281252 0.13156165 0.62281224 1.0
Cu Cu22 1 0.37718654 0.37718648 0.86843749 1.0
Cu Cu23 1 0.86843831 0.37718698 0.37718681 1.0
Cu Cu24 1 0.37718656 0.37718716 0.37718736 1.0
Cu Cu25 1 0.13156247 0.62281197 0.62281169 1.0
Cu Cu26 1 0.62281400 0.62281335 0.62281297 1.0
Cu Cu27 1 0.62281218 0.62281278 0.13156193 1.0
Cu Cu28 1 0.37718656 0.86843812 0.37718639 1.0
