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TaZn2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862679 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TaZn2
MP-ID
mp-862679
Elements
2
Sites
24
Density
11.8138
g/cm³
Volume
350.57
ų
Cell a
5.0004
Å
Cell b
5.0004
Å
Cell c
16.1895
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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
20.51 4.3305 3.4 (1,0,-1,0)
20.51 4.3305 3.4 (0,1,-1,0)
20.51 4.3305 3.4 (1,-1,0,0)
21.24 4.1834 6.0 (1,0,-1,1)
21.24 4.1834 6.0 (1,0,-1,-1)
21.24 4.1834 6.0 (0,1,-1,-1)
21.24 4.1834 6.0 (0,1,-1,1)
21.24 4.1834 6.0 (1,-1,0,1)
21.24 4.1834 6.1 (1,-1,0,-1)
21.96 4.0474 18.2 (0,0,0,4)
23.30 3.8184 3.9 (1,0,-1,2)
23.30 3.8184 3.9 (1,0,-1,-2)
23.30 3.8184 3.9 (0,1,-1,-2)
23.30 3.8184 3.9 (0,1,-1,2)
23.30 3.8184 3.9 (1,-1,0,2)
23.30 3.8184 3.9 (1,-1,0,-2)
30.22 2.9570 1.8 (1,0,-1,-4)
34.59 2.5932 10.4 (1,0,-1,5)
34.59 2.5932 10.4 (0,1,-1,-5)
34.59 2.5932 10.6 (1,-1,0,5)
34.59 2.5932 10.6 (1,0,-1,-5)
34.59 2.5932 10.6 (0,1,-1,5)
34.59 2.5932 10.4 (1,-1,0,-5)
35.92 2.5002 68.1 (1,1,-2,0)
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Energy Properties

Formation Energy/atom
-0.14321
eV/atom
Energy/atom
-22.28089
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2809
eV/atom
Volume/atom
14.61
ų
c/a Ratio
3.2376

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
151.886
GPa
GVRH
90.589
GPa
Young's Modulus E
226.697
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.677
Vickers Hardness Est.
12.252
GPa
Ductility
Ductile
Anisotropy
0.001
Lame λ
91.493
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Zn-based Alloy
Matrix Element
Zn · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0010
Homogeneous Poisson ν
0.2510
Debye Temperature
374.4
K
Sound Velocity
3,074.7
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862679
Reference Citation

The crystal structure and related material properties of TaZn2 were obtained from the Materials Project database (MP-ID: mp-862679, 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_TaZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00042705
_cell_length_b   5.00041669
_cell_length_c   16.18948782
_cell_angle_alpha   90.00014386
_cell_angle_beta   89.99986153
_cell_angle_gamma   119.99977386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZn2
_chemical_formula_sum   'Ta8 Zn16'
_cell_volume   350.57264314
_cell_formula_units_Z   8
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
  Ta  Ta0  1  0.00000070  0.99999903  0.09127285  1.0
  Ta  Ta1  1  0.99997523  0.00001750  0.59149747  1.0
  Ta  Ta2  1  0.99998122  0.00001206  0.90861962  1.0
  Ta  Ta3  1  0.00000700  0.99998767  0.40862350  1.0
  Ta  Ta4  1  0.33331141  0.66667476  0.84358523  1.0
  Ta  Ta5  1  0.66667626  0.33331855  0.34354497  1.0
  Ta  Ta6  1  0.66668273  0.33330718  0.15631547  1.0
  Ta  Ta7  1  0.33329270  0.66669126  0.65652924  1.0
  Zn  Zn8  1  0.16076232  0.32154656  0.24989980  1.0
  Zn  Zn9  1  0.83913196  0.67848157  0.75012678  1.0
  Zn  Zn10  1  0.67844039  0.83914065  0.24990077  1.0
  Zn  Zn11  1  0.16085038  0.83922321  0.24989993  1.0
  Zn  Zn12  1  0.83923611  0.16085326  0.75012898  1.0
  Zn  Zn13  1  0.32150630  0.16074821  0.75013069  1.0
  Zn  Zn14  1  0.49998696  0.99997983  0.99987163  1.0
  Zn  Zn15  1  0.49998895  -0.00000066  0.50010423  1.0
  Zn  Zn16  1  0.00001579  0.50000708  0.99987405  1.0
  Zn  Zn17  1  0.49998932  0.50000798  0.99987207  1.0
  Zn  Zn18  1  0.49999728  0.50000827  0.50010529  1.0
  Zn  Zn19  1  -0.00000398  0.49999844  0.50010439  1.0
  Zn  Zn20  1  0.33334736  0.66664587  0.12672124  1.0
  Zn  Zn21  1  0.66663682  0.33335154  0.62698781  1.0
  Zn  Zn22  1  0.66664243  0.33335571  0.87312282  1.0
  Zn  Zn23  1  0.33334536  0.66664447  0.37316118  1.0
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