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TmMg(ZnNi)2

High-Entropy Materials HEA

MP-ID: mp-3254136 · Space group: Imm2 (#44)

Basic Information

Formula
TmMg(ZnNi)2
MP-ID
mp-3254136
Elements
4
Sites
6
Density
8.0926
g/cm³
Volume
90.58
ų
Cell a
5.0166
Å
Cell b
5.0166
Å
Cell c
5.0166
Å
α Angle
119.53
°
β Angle
118.44
°
γ Angle
91.76
°
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
21.48 4.1368 33.7 (0,1,-1)
21.71 4.0934 43.9 (0,1,0)
24.72 3.6010 30.2 (1,-1,0)
24.72 3.6010 30.2 (0,0,1)
25.51 3.4923 30.2 (1,1,-1)
34.95 2.5671 25.7 (1,-1,1)
35.54 2.5260 19.0 (1,-1,-1)
35.82 2.5070 21.2 (0,2,-1)
35.82 2.5070 63.6 (2,0,-1)
41.52 2.1748 59.2 (1,-2,1)
41.52 2.1748 59.2 (0,1,-2)
41.90 2.1559 33.3 (1,-2,0)
41.90 2.1559 100.0 (2,-1,-1)
42.64 2.1204 55.0 (1,2,-2)
42.77 2.1145 30.3 (1,2,-1)
42.77 2.1145 30.3 (2,1,-2)
43.77 2.0684 34.1 (0,2,-2)
43.77 2.0684 34.1 (2,0,0)
44.25 2.0467 25.9 (0,2,0)
44.25 2.0467 25.9 (2,0,-2)
50.70 1.8005 1.2 (2,-2,0)
50.70 1.8005 1.2 (0,0,2)
52.40 1.7461 1.5 (2,2,-2)
55.26 1.6622 3.0 (1,-2,2)
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Energy Properties

Formation Energy/atom
-0.38598
eV/atom
Energy/atom
-13.89848
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.8985
eV/atom
Volume/atom
15.10
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 · 0.333
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
1.4288
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.466%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2591
smaller = more stable mixing
VEC
9.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.778
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-3254136
Reference Citation

The crystal structure and related material properties of TmMg(ZnNi)2 were obtained from the Materials Project database (MP-ID: mp-3254136, 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_TmMg(ZnNi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01661340
_cell_length_b   5.01661426
_cell_length_c   5.01661318
_cell_angle_alpha   119.53253010
_cell_angle_beta   118.44401502
_cell_angle_gamma   91.76399384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmMg(ZnNi)2
_chemical_formula_sum   'Tm1 Mg1 Zn2 Ni2'
_cell_volume   90.58121977
_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  0.00825654  0.00825654  1.00000000  1.0
  Mg  Mg1  1  0.24709809  0.74709809  0.50000000  1.0
  Zn  Zn2  1  0.62220033  0.87113174  0.24893142  1.0
  Zn  Zn3  1  0.62220033  0.37326991  0.75106858  1.0
  Ni  Ni4  1  0.12630535  0.37512236  0.75118299  1.0
  Ni  Ni5  1  0.62393837  0.37512236  0.24881701  1.0
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