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TaZn2

传统材料 TRA

MP-ID: mp-1102895 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TaZn2
MP-ID
mp-1102895
Elements
2
Sites
12
Density
11.4360
g/cm³
Volume
181.08
ų
Cell a
5.0633
Å
Cell b
5.0633
Å
Cell c
8.1557
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.25 4.3850 12.4 (1,0,-1,0)
21.79 4.0779 5.3 (0,0,0,2)
23.03 3.8621 9.6 (1,0,-1,1)
29.92 2.9862 9.0 (1,0,-1,2)
35.46 2.5317 64.0 (2,-1,-1,0)
38.98 2.3106 100.0 (1,0,-1,3)
41.17 2.1925 15.2 (2,0,-2,0)
42.01 2.1509 61.4 (2,-1,-1,2)
42.01 2.1509 30.7 (1,1,-2,2)
42.70 2.1173 57.0 (2,0,-2,1)
44.43 2.0389 5.7 (0,0,0,4)
49.29 1.8488 5.0 (1,0,-1,4)
53.71 1.7066 3.9 (2,0,-2,3)
56.67 1.6242 1.5 (3,-2,-1,1)
56.67 1.6242 1.5 (3,-1,-2,1)
60.28 1.5354 3.1 (3,-1,-2,2)
60.28 1.5354 1.5 (2,1,-3,2)
60.57 1.5288 9.2 (1,0,-1,5)
63.66 1.4617 7.9 (3,-3,0,0)
63.66 1.4617 3.9 (3,0,-3,0)
66.02 1.4151 13.0 (2,-3,1,3)
66.02 1.4151 26.0 (3,-1,-2,3)
68.15 1.3759 14.4 (3,-3,0,2)
68.15 1.3759 7.2 (3,0,-3,2)
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Energy Properties

Formation Energy/atom
-0.13810
eV/atom
Energy/atom
-22.27578
eV/atom
Energy above Hull
0.0051
eV/atom
Uncorrected Energy
-4.8766
eV/atom
Volume/atom
15.09
ų
c/a Ratio
1.6108

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

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.864
Family
Zn-based Alloy
Matrix Element
Zn · 0.667

Related Tasks

Related computation task IDs (2)
aaaezjca aaaezpsi

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102895
Reference Citation

The crystal structure and related material properties of TaZn2 were obtained from the Materials Project database (MP-ID: mp-1102895, 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

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   5.06330942
_cell_length_b   5.06330992
_cell_length_c   8.15573600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZn2
_chemical_formula_sum   'Ta4 Zn8'
_cell_volume   181.07676711
_cell_formula_units_Z   4
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  0.66666700  0.33333400  0.56597200  1.0
  Ta  Ta1  1  0.33333300  0.66666600  0.43402800  1.0
  Ta  Ta2  1  0.33333300  0.66666600  0.06597200  1.0
  Ta  Ta3  1  0.66666700  0.33333400  0.93402800  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn6  1  0.17217100  0.34434200  0.75000000  1.0
  Zn  Zn7  1  0.17217100  0.82783000  0.75000000  1.0
  Zn  Zn8  1  0.65565900  0.82783000  0.75000000  1.0
  Zn  Zn9  1  0.82782900  0.65565800  0.25000000  1.0
  Zn  Zn10  1  0.82782900  0.17217000  0.25000000  1.0
  Zn  Zn11  1  0.34434100  0.17217000  0.25000000  1.0
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