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TbAlCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-971985 · Space group: Fm-3m (#225)

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
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
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)
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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
-

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.
0.000
GPa
Ductility
Brittle
Anisotropy
0.387
Lame λ
76.936
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Cu-based Alloy
Matrix Element
Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3870
Homogeneous Poisson ν
0.3830
Debye Temperature
288.3
K
Sound Velocity
1,948.2
m/s
Homogeneity
0.3830

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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