TaZnCo2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865805 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TaZnCo2

MP-ID

mp-865805

Elements

Sites

Density

11.9256

g/cm³

Volume

50.71

Å³

Cell a

4.1548

Cell b

4.1548

Cell c

4.1548

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
26.27	3.3924	20.8	(1,1,1)
30.43	2.9379	14.8	(1,1,0)
43.57	2.0774	100.0	(2,1,1)
51.59	1.7716	10.5	(2,2,1)
54.07	1.6962	4.3	(2,2,2)
63.31	1.4689	15.9	(2,2,0)
69.77	1.3480	4.5	(3,2,2)
71.85	1.3139	5.8	(3,2,1)
80.00	1.1994	31.8	(3,3,2)
85.96	1.1308	3.6	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.21700

eV/atom

Energy/atom

-7.06538

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1736

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0451

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.020610

μB/Å³

Elastic Properties

K_VRH

201.210

GPa

G_VRH

81.324

GPa

Young's Modulus E

215.005

GPa

Poisson Ratio ν

0.322

Pugh Ratio K/G

2.474

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.974

Lame λ

146.994

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.2553

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.503%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1615

smaller = more stable mixing

VEC

8.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.943

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachykd aaadwjlq aaaehixx aaaetujp aaafshyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865805

Reference Citation

The crystal structure and related material properties of TaZnCo2 were obtained from the Materials Project database (MP-ID: mp-865805, 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…

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Raw CIF Data

# generated using pymatgen
data_TaZnCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15480011
_cell_length_b   4.15480011
_cell_length_c   4.15480011
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZnCo2
_chemical_formula_sum   'Ta1 Zn1 Co2'
_cell_volume   50.71488027
_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
  Ta  Ta0  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn1  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co2  1  0.49999900  0.49999900  0.49999900  1.0
  Co  Co3  1  0.00000000  -0.00000000  -0.00000000  1.0

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