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Tm2Zn11Cu6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297023 · Space group: R3m (#160)

Basic Information

Formula
Tm2Zn11Cu6
MP-ID
mp-3297023
Elements
3
Sites
19
Density
8.7195
g/cm³
Volume
273.97
ų
Cell a
6.5403
Å
Cell b
6.5403
Å
Cell c
6.5403
Å
α Angle
83.00
°
β Angle
83.00
°
γ Angle
83.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.72 6.4531 1.1 (1,0,0)
18.36 4.8332 1.7 (1,1,0)
20.49 4.3336 2.0 (1,0,-1)
21.10 4.2113 1.1 (1,1,1)
24.75 3.5977 5.6 (1,1,-1)
27.65 3.2265 1.2 (0,2,0)
27.65 3.2265 2.5 (2,0,0)
29.58 3.0202 15.9 (2,0,1)
29.58 3.0202 15.9 (2,1,0)
30.71 2.9112 14.3 (2,1,1)
32.34 2.7681 2.3 (2,-1,0)
32.34 2.7681 2.3 (2,0,-1)
34.66 2.5880 2.6 (2,-1,1)
34.66 2.5880 5.2 (2,1,-1)
35.89 2.5020 35.5 (2,-1,-1)
35.89 2.5020 17.7 (1,1,-2)
37.21 2.4166 36.6 (2,2,0)
37.56 2.3947 1.2 (2,2,1)
41.68 2.1668 47.5 (2,-2,0)
41.68 2.1668 23.8 (2,0,-2)
42.00 2.1510 100.0 (3,0,0)
42.00 2.1510 19.8 (0,0,3)
42.85 2.1106 15.3 (3,1,0)
42.85 2.1106 7.7 (1,0,3)
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Energy Properties

Formation Energy/atom
-0.26336
eV/atom
Energy/atom
-12.54439
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.5444
eV/atom
Volume/atom
14.42
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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.579
Element Family
3d-TM
Solute Fraction
0.421
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9174
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6273
J/mol·K
Ω Parameter
1.7752
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.901%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1877
smaller = more stable mixing
VEC
11.789
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.388
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8351
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.723
Family
Zn-based Alloy
Matrix Element
Zn · 0.579

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297023
Reference Citation

The crystal structure and related material properties of Tm2Zn11Cu6 were obtained from the Materials Project database (MP-ID: mp-3297023, 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_Tm2Zn11Cu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54029475
_cell_length_b   6.54029549
_cell_length_c   6.54029391
_cell_angle_alpha   82.99773984
_cell_angle_beta   82.99773388
_cell_angle_gamma   82.99774654
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Zn11Cu6
_chemical_formula_sum   'Tm2 Zn11 Cu6'
_cell_volume   273.97439423
_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  0.65109914  0.65109914  0.65109914  1.0
  Tm  Tm1  1  0.33960189  0.33960189  0.33960189  1.0
  Zn  Zn2  1  0.16181827  0.65128815  0.65128915  1.0
  Zn  Zn3  1  0.65129015  0.65129015  0.16181827  1.0
  Zn  Zn4  1  0.65128815  0.16181827  0.65128915  1.0
  Zn  Zn5  1  0.89348076  0.89348076  0.89348076  1.0
  Zn  Zn6  1  0.10376711  0.10376711  0.10376711  1.0
  Zn  Zn7  1  0.69974886  0.00285736  0.30031723  1.0
  Zn  Zn8  1  0.00285736  0.30031623  0.69974886  1.0
  Zn  Zn9  1  0.30031723  0.69974986  0.00285836  1.0
  Zn  Zn10  1  0.30031623  0.00285736  0.69974886  1.0
  Zn  Zn11  1  0.00285736  0.69974886  0.30031723  1.0
  Zn  Zn12  1  0.69974986  0.30031723  0.00285836  1.0
  Cu  Cu13  1  0.99997760  0.49977418  0.99997760  1.0
  Cu  Cu14  1  0.49977418  0.99997760  0.99997760  1.0
  Cu  Cu15  1  0.99997660  0.99997660  0.49977518  1.0
  Cu  Cu16  1  0.34765815  0.84676296  0.34765715  1.0
  Cu  Cu17  1  0.34765715  0.34765715  0.84676396  1.0
  Cu  Cu18  1  0.84676296  0.34765815  0.34765715  1.0
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