TiZnCo2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865898 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiZnCo2

MP-ID

mp-865898

Elements

Sites

Density

8.0815

g/cm³

Volume

47.49

Å³

Cell a

4.0670

Cell b

4.0670

Cell c

4.0670

α Angle

59.93

β Angle

59.93

γ Angle

59.93

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 9)

2θ	d (Å)	I	hkl
26.83	3.3224	1.3	(1,1,1)
26.87	3.3178	3.7	(1,0,0)
44.56	2.0335	100.0	(2,1,1)
44.61	2.0314	99.7	(1,0,-1)
52.82	1.7331	1.4	(2,1,0)
64.88	1.4372	29.7	(2,2,0)
82.05	1.1745	14.5	(3,3,2)
82.16	1.1732	29.0	(3,1,0)
82.19	1.1728	14.5	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.34413

eV/atom

Energy/atom

-6.19964

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3528

eV/atom

Volume/atom

11.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

180.042

GPa

G_VRH

89.750

GPa

Young's Modulus E

230.885

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.006

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.269

Lame λ

120.209

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

0.6402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1477

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnpzp aaadwlug aaaeimtw aaaesbdt aaafisnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865898

Reference Citation

The crystal structure and related material properties of TiZnCo2 were obtained from the Materials Project database (MP-ID: mp-865898, 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_TiZnCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06701693
_cell_length_b   4.06701693
_cell_length_c   4.06701693
_cell_angle_alpha   59.93143572
_cell_angle_beta   59.93143572
_cell_angle_gamma   59.93143572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnCo2
_chemical_formula_sum   'Ti1 Zn1 Co2'
_cell_volume   47.49380954
_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
  Ti  Ti0  1  0.24999900  0.24999900  0.24999900  1.0
  Zn  Zn1  1  0.74999800  0.74999800  0.74999800  1.0
  Co  Co2  1  0.49990858  0.49990858  0.49990858  1.0
  Co  Co3  1  0.00009442  0.00009442  0.00009442  1.0

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