Basic Information
Formula
TbAlCu2
MP-ID
mp-971985
Elements
3
Sites
4
Density
7.8603
g/cm³
Volume
66.12
ų
Cell a
4.5389
Å
Cell b
4.5389
Å
Cell c
4.5389
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
No
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.01 | 3.7061 | 59.8 | (1,0,0) |
| 24.01 | 3.7060 | 19.9 | (1,1,1) |
| 27.80 | 3.2095 | 5.1 | (1,1,0) |
| 39.72 | 2.2695 | 100.0 | (1,0,-1) |
| 39.72 | 2.2695 | 100.0 | (2,1,1) |
| 46.95 | 1.9354 | 10.2 | (1,1,-1) |
| 46.95 | 1.9354 | 20.5 | (2,1,0) |
| 46.95 | 1.9354 | 10.2 | (2,2,1) |
| 49.17 | 1.8530 | 1.2 | (2,0,0) |
| 57.42 | 1.6048 | 33.0 | (2,2,0) |
| 63.13 | 1.4727 | 8.5 | (2,0,-1) |
| 63.13 | 1.4726 | 4.2 | (3,1,1) |
| 63.14 | 1.4726 | 4.2 | (3,2,2) |
| 64.97 | 1.4354 | 1.3 | (2,1,-1) |
| 64.97 | 1.4353 | 1.3 | (3,2,1) |
| 72.08 | 1.3103 | 16.3 | (2,-1,-1) |
| 72.08 | 1.3103 | 32.6 | (3,1,0) |
| 72.08 | 1.3103 | 16.3 | (3,3,2) |
| 77.22 | 1.2354 | 4.8 | (2,2,-1) |
| 77.23 | 1.2354 | 4.8 | (3,2,0) |
| 77.23 | 1.2353 | 1.6 | (3,1,3) |
| 85.59 | 1.1348 | 10.3 | (2,0,-2) |
| 85.59 | 1.1347 | 10.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.37724
eV/atom
Energy/atom
-15.29027
eV/atom
Energy above Hull
0.0287
eV/atom
Uncorrected Energy
-15.2903
eV/atom
Volume/atom
16.53
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
92.528
GPa
GVRH
23.388
GPa
Young's Modulus E
64.712
GPa
Poisson Ratio ν
0.383
Pugh Ratio K/G
3.956
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.387
Lame λ
76.936
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
22.8143
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.373%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3268
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971985
Reference Citation
The crystal structure and related material properties of TbAlCu2 were obtained from the Materials Project database (MP-ID: mp-971985, 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_TbAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53890533
_cell_length_b 4.53890529
_cell_length_c 4.53890526
_cell_angle_alpha 60.00141214
_cell_angle_beta 60.00141193
_cell_angle_gamma 60.00141080
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCu2
_chemical_formula_sum 'Tb1 Al1 Cu2'
_cell_volume 66.12295675
_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 0.75000052 0.75000053 0.75000053 1.0
Al Al1 1 0.25000008 0.25000008 0.25000009 1.0
Cu Cu2 1 0.49999921 0.49999921 0.49999921 1.0
Cu Cu3 1 0.00000019 0.00000018 0.00000017 1.0
