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TmThZn4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253296 · Space group: Imm2 (#44)

Basic Information

Formula
TmThZn4
MP-ID
mp-3253296
Elements
3
Sites
6
Density
9.1083
g/cm³
Volume
120.80
ų
Cell a
5.6593
Å
Cell b
5.6554
Å
Cell c
5.6521
Å
α Angle
133.33
°
β Angle
100.39
°
γ Angle
97.65
°
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
17.07 5.1950 4.3 (1,0,0)
17.09 5.1891 4.4 (0,1,-1)
23.17 3.8396 50.8 (0,1,0)
23.18 3.8379 51.0 (1,0,-1)
23.35 3.8104 2.1 (1,-1,0)
23.36 3.8083 2.1 (0,0,1)
23.89 3.7244 41.9 (1,1,-1)
24.59 3.6205 18.9 (1,-1,1)
33.64 2.6641 20.4 (1,1,0)
33.65 2.6637 20.4 (2,0,-1)
33.65 2.6632 20.4 (0,2,-1)
33.68 2.6614 20.0 (1,1,-2)
34.02 2.6350 86.6 (2,-1,0)
34.03 2.6342 86.6 (1,0,1)
34.04 2.6340 86.5 (1,-2,1)
34.06 2.6321 86.4 (0,1,-2)
34.53 2.5975 73.3 (2,0,0)
34.57 2.5946 73.4 (0,2,-2)
38.31 2.3495 12.9 (2,1,-1)
38.34 2.3479 12.9 (1,2,-2)
39.22 2.2969 19.0 (2,-1,1)
39.25 2.2954 18.8 (1,-2,2)
40.27 2.2397 100.0 (1,-1,-1)
41.58 2.1721 71.8 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.37214
eV/atom
Energy/atom
-24.41192
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.4119
eV/atom
Volume/atom
20.13
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
Zn · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.843%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1774
smaller = more stable mixing
VEC
10.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.711
Family
Zn-based Alloy
Matrix Element
Zn · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253296
Reference Citation

The crystal structure and related material properties of TmThZn4 were obtained from the Materials Project database (MP-ID: mp-3253296, 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_TmThZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65926299
_cell_length_b   5.65534564
_cell_length_c   5.65213785
_cell_angle_alpha   133.32618997
_cell_angle_beta   100.39476266
_cell_angle_gamma   97.65275717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmThZn4
_chemical_formula_sum   'Tm1 Th1 Zn4'
_cell_volume   120.80018271
_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  0.77461305  0.52498498  0.25024811  1.0
  Th  Th1  1  0.20977754  0.45980315  0.74964127  1.0
  Zn  Zn2  1  0.38542526  0.83828777  0.54662875  1.0
  Zn  Zn3  1  0.61693568  0.16926724  0.44783457  1.0
  Zn  Zn4  1  0.22163154  0.16902462  0.05191307  1.0
  Zn  Zn5  1  0.79161593  0.83863125  0.95373424  1.0
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