Zr2CoTc

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-864896 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zr2CoTc

MP-ID

mp-864896

Elements

Sites

Density

8.2459

g/cm³

Volume

68.34

Å³

Cell a

4.5892

Cell b

4.5892

Cell c

4.5892

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 6)

2θ	d (Å)	I	hkl
23.75	3.7471	3.1	(1,1,1)
39.26	2.2946	100.0	(2,1,1)
46.40	1.9569	1.6	(2,2,1)
56.74	1.6225	16.4	(2,2,0)
71.17	1.3248	32.3	(3,1,0)
84.43	1.1473	10.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.38974

eV/atom

Energy/atom

-21.56436

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5644

eV/atom

Volume/atom

17.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6272

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009180

μB/Å³

Elastic Properties

K_VRH

93.620

GPa

G_VRH

69.086

GPa

Young's Modulus E

166.341

GPa

Poisson Ratio ν

0.204

Pugh Ratio K/G

1.355

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.240

Lame λ

47.563

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-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

0.8912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.628%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2801

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachvrm aaadwmax aaaehbwn aaaescxy aaafcumy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864896

Reference Citation

The crystal structure and related material properties of Zr2CoTc were obtained from the Materials Project database (MP-ID: mp-864896, 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_Zr2CoTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58921575
_cell_length_b   4.58921575
_cell_length_c   4.58921575
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoTc
_chemical_formula_sum   'Zr2 Co1 Tc1'
_cell_volume   68.34400569
_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
  Zr  Zr0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.50000100  0.50000100  0.50000100  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc3  1  0.75000000  0.75000000  0.75000000  1.0

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