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Zr2AlTc3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3291353 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2AlTc3
MP-ID
mp-3291353
Elements
3
Sites
12
Density
8.2179
g/cm³
Volume
203.45
ų
Cell a
5.2276
Å
Cell b
5.2276
Å
Cell c
8.5964
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
60.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
19.61 4.5273 1.1 (1,0,-1,0)
19.61 4.5273 2.3 (1,1,-2,0)
20.66 4.2982 32.1 (0,0,0,2)
22.19 4.0057 2.0 (1,0,-1,1)
22.19 4.0057 2.0 (1,1,-2,1)
22.19 4.0057 2.0 (0,1,-1,1)
28.64 3.1171 7.3 (1,0,-1,2)
28.64 3.1171 14.6 (1,1,-2,2)
34.31 2.6138 5.1 (2,1,-3,0)
34.31 2.6138 5.1 (1,-1,0,0)
34.31 2.6138 5.1 (1,2,-3,0)
37.13 2.4212 38.7 (1,0,-1,3)
37.13 2.4212 77.3 (1,1,-2,3)
39.82 2.2636 12.2 (2,0,-2,0)
39.82 2.2636 24.5 (2,2,-4,0)
40.39 2.2333 64.0 (2,1,-3,2)
40.39 2.2333 32.0 (1,2,-3,2)
41.24 2.1890 50.0 (2,0,-2,1)
41.24 2.1890 100.0 (2,2,-4,1)
42.04 2.1491 21.9 (0,0,0,4)
45.28 2.0029 4.7 (2,0,-2,2)
45.28 2.0029 9.4 (2,2,-4,2)
46.79 1.9415 1.8 (1,0,-1,4)
46.79 1.9415 3.6 (1,1,-2,4)
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Energy Properties

Formation Energy/atom
-0.50846
eV/atom
Energy/atom
-22.19607
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1961
eV/atom
Volume/atom
16.95
ų
c/a Ratio
1.6444

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
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
Tc · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
1.7887
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.746%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2560
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.778
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.518
Family
Tc-rich Multi-Component
Matrix Element
Tc · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291353
Reference Citation

The crystal structure and related material properties of Zr2AlTc3 were obtained from the Materials Project database (MP-ID: mp-3291353, 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_Zr2AlTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22764476
_cell_length_b   5.22762409
_cell_length_c   8.59640789
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00012673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlTc3
_chemical_formula_sum   'Zr4 Al2 Tc6'
_cell_volume   203.45043341
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.33333422  0.33333289  0.56584916  1.0
  Zr  Zr1  1  0.66666578  0.66666711  0.43415084  1.0
  Zr  Zr2  1  0.66666578  0.66666711  0.06584916  1.0
  Zr  Zr3  1  0.33333422  0.33333289  0.93415084  1.0
  Al  Al4  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al5  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.82825696  0.34349749  0.75000000  1.0
  Tc  Tc7  1  0.34351450  0.82824275  0.75000000  1.0
  Tc  Tc8  1  0.82825696  0.82824555  0.75000000  1.0
  Tc  Tc9  1  0.17174304  0.65650251  0.25000000  1.0
  Tc  Tc10  1  0.65648550  0.17175725  0.25000000  1.0
  Tc  Tc11  1  0.17174304  0.17175445  0.25000000  1.0
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