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TmCu2AgPt2

High-Entropy Materials HEA

MP-ID: mp-3254145 · Space group: Imm2 (#44)

Basic Information

Formula
TmCu2AgPt2
MP-ID
mp-3254145
Elements
4
Sites
6
Density
13.7229
g/cm³
Volume
96.09
ų
Cell a
5.1199
Å
Cell b
5.1199
Å
Cell c
5.4453
Å
α Angle
57.87
°
β Angle
57.87
°
γ Angle
57.97
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.54 4.3235 1.6 (0,0,1)
20.54 4.3235 1.6 (1,1,1)
21.84 4.0696 24.5 (1,0,0)
24.27 3.6678 1.5 (1,0,1)
25.04 3.5559 15.4 (1,1,0)
35.15 2.5531 16.3 (1,0,-1)
35.15 2.5531 16.3 (2,1,1)
36.20 2.4812 26.2 (1,-1,0)
39.84 2.2629 100.0 (1,0,2)
41.55 2.1736 7.5 (1,1,-1)
41.55 2.1736 7.5 (2,2,1)
41.79 2.1618 35.3 (0,0,2)
41.98 2.1520 28.6 (1,-1,1)
42.25 2.1391 20.8 (1,2,0)
42.25 2.1391 20.8 (2,1,0)
44.53 2.0348 29.5 (2,0,0)
49.72 1.8339 4.6 (2,0,2)
51.39 1.7780 2.4 (2,2,0)
54.56 1.6820 2.2 (1,0,-2)
54.56 1.6820 2.2 (3,2,2)
56.27 1.6350 1.1 (2,0,-1)
56.46 1.6299 7.1 (1,-1,2)
57.18 1.6111 2.0 (2,-1,0)
60.20 1.5371 3.3 (1,0,3)
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Energy Properties

Formation Energy/atom
-0.66974
eV/atom
Energy/atom
-30.86073
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.8607
eV/atom
Volume/atom
16.01
ų
c/a Ratio
-

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
Cu · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
1.3843
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.132%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3437
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.111
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254145
Reference Citation

The crystal structure and related material properties of TmCu2AgPt2 were obtained from the Materials Project database (MP-ID: mp-3254145, 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_TmCu2AgPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11991557
_cell_length_b   5.11991563
_cell_length_c   5.44525702
_cell_angle_alpha   57.87473662
_cell_angle_beta   57.87473619
_cell_angle_gamma   57.97399102
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCu2AgPt2
_chemical_formula_sum   'Tm1 Cu2 Ag1 Pt2'
_cell_volume   96.08547420
_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  0.25505770  0.25505770  0.24494230  1.0
  Cu  Cu1  1  0.61923308  0.12050013  0.63013339  1.0
  Cu  Cu2  1  0.12050013  0.61923308  0.63013339  1.0
  Ag  Ag3  1  0.00930049  0.00930049  0.99069951  1.0
  Pt  Pt4  1  0.62295380  0.62295380  0.62679687  1.0
  Pt  Pt5  1  0.62295380  0.62295380  0.12729554  1.0
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