Hf5CuSb3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1105851 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Hf5CuSb3

MP-ID

mp-1105851

Elements

Sites

Density

12.2057

g/cm³

Volume

359.51

Å³

Cell a

8.5212

Cell b

8.5212

Cell c

5.7171

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
20.85	4.2606	1.1	(2,-1,-1,0)
24.12	3.6898	3.7	(2,0,-2,0)
26.08	3.4163	4.1	(2,-1,-1,1)
31.29	2.8586	9.9	(0,0,0,2)
32.09	2.7892	17.3	(3,-1,-2,0)
33.62	2.6656	8.2	(1,0,-1,2)
35.82	2.5068	80.5	(3,-1,-2,1)
36.53	2.4599	76.8	(3,0,-3,0)
37.90	2.3738	100.0	(2,-1,-1,2)
39.89	2.2598	1.2	(2,0,-2,2)
42.43	2.1303	1.5	(4,-2,-2,0)
47.17	1.9270	12.1	(4,-1,-3,1)
49.40	1.8449	3.3	(4,0,-4,0)
53.66	1.7081	27.5	(4,-2,-2,2)
55.19	1.6641	2.0	(4,-1,-3,2)
56.71	1.6233	10.4	(5,-2,-3,1)
56.71	1.6233	5.2	(5,-3,-2,1)
57.20	1.6104	8.4	(5,-1,-4,0)
58.67	1.5735	19.4	(3,-1,-2,3)
59.65	1.5501	7.7	(4,0,-4,2)
59.65	1.5501	3.8	(4,-4,0,2)
62.98	1.4759	1.3	(5,0,-5,0)
65.28	1.4293	9.4	(0,0,0,4)
65.75	1.4202	1.9	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.54410

eV/atom

Energy/atom

-7.90767

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3979

eV/atom

Volume/atom

19.97

Å³

c/a Ratio

0.6709

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

Hf · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.6151

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.834%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3567

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.355

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnqs aaadqxok aaaelseq aaaetoau aaafciao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105851

Reference Citation

The crystal structure and related material properties of Hf5CuSb3 were obtained from the Materials Project database (MP-ID: mp-1105851, 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_Hf5CuSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52118742
_cell_length_b   8.52118742
_cell_length_c   5.71713383
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5CuSb3
_chemical_formula_sum   'Hf10 Cu2 Sb6'
_cell_volume   359.50856314
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.00000000  1.0
  Hf  Hf1  1  0.33333300  0.66666700  0.00000000  1.0
  Hf  Hf2  1  0.33333300  0.66666700  0.50000000  1.0
  Hf  Hf3  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf4  1  0.73774564  0.73774564  0.75000000  1.0
  Hf  Hf5  1  0.26225436  -0.00000000  0.75000000  1.0
  Hf  Hf6  1  -0.00000000  0.26225436  0.75000000  1.0
  Hf  Hf7  1  0.26225436  0.26225436  0.25000000  1.0
  Hf  Hf8  1  0.73774564  0.00000000  0.25000000  1.0
  Hf  Hf9  1  0.00000000  0.73774564  0.25000000  1.0
  Cu  Cu10  1  0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.00000000  -0.00000000  0.00000000  1.0
  Sb  Sb12  1  0.38676275  0.38676275  0.75000000  1.0
  Sb  Sb13  1  0.61323725  -0.00000000  0.75000000  1.0
  Sb  Sb14  1  -0.00000000  0.61323725  0.75000000  1.0
  Sb  Sb15  1  0.61323725  0.61323725  0.25000000  1.0
  Sb  Sb16  1  0.38676275  0.00000000  0.25000000  1.0
  Sb  Sb17  1  0.00000000  0.38676275  0.25000000  1.0

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