HfZnCo2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-866096 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfZnCo2

MP-ID

mp-866096

Elements

Sites

Density

11.4853

g/cm³

Volume

52.30

Å³

Cell a

4.1978

Cell b

4.1978

Cell c

4.1978

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

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 24)

2θ	d (Å)	I	hkl
26.00	3.4275	15.0	(1,1,1)
26.00	3.4275	29.9	(0,1,0)
26.00	3.4275	15.0	(1,0,0)
30.11	2.9683	14.3	(1,0,1)
30.11	2.9683	14.3	(0,1,1)
30.11	2.9683	14.3	(1,1,0)
43.10	2.0989	50.0	(1,1,2)
43.10	2.0989	100.0	(2,1,1)
43.10	2.0989	100.0	(1,-1,0)
43.10	2.0989	50.0	(1,0,-1)
51.02	1.7899	2.5	(2,1,2)
51.02	1.7899	2.5	(1,2,2)
51.02	1.7899	2.5	(2,2,1)
51.02	1.7899	2.5	(1,0,2)
51.02	1.7899	2.5	(2,0,1)
51.02	1.7899	2.5	(0,2,1)
51.02	1.7899	5.0	(1,2,0)
51.02	1.7899	2.5	(2,1,0)
51.02	1.7899	2.5	(1,-1,1)
51.02	1.7899	5.0	(1,1,-1)
53.47	1.7137	3.1	(2,2,2)
53.47	1.7137	3.1	(0,2,0)
53.47	1.7137	3.1	(0,0,2)
53.47	1.7137	3.1	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.24672

eV/atom

Energy/atom

-20.37934

eV/atom

Energy above Hull

0.0054

eV/atom

Uncorrected Energy

-20.3793

eV/atom

Volume/atom

13.08

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

Elastic data not available

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

0.6236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.252%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2373

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.337

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachzif aaadwnie aaaeheaw aaaetqdj aaafsjhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866096

Reference Citation

The crystal structure and related material properties of HfZnCo2 were obtained from the Materials Project database (MP-ID: mp-866096, 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

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Raw CIF Data

# generated using pymatgen
data_HfZnCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19775801
_cell_length_b   4.19775801
_cell_length_c   4.19775872
_cell_angle_alpha   59.99985863
_cell_angle_beta   59.99982475
_cell_angle_gamma   59.99986437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZnCo2
_chemical_formula_sum   'Hf1 Zn1 Co2'
_cell_volume   52.30410666
_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
  Hf  Hf0  1  0.25000000  0.25000000  0.24999900  1.0
  Zn  Zn1  1  0.74999900  0.74999900  0.74999900  1.0
  Co  Co2  1  -0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.49999900  0.49999900  0.49999900  1.0

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